From 2fce0f84dfa8f72454a5eca4297bd3e2cb86123c Mon Sep 17 00:00:00 2001 From: BelizSertcan <48097107+BelizSertcan@users.noreply.github.com> Date: Fri, 20 Dec 2024 15:52:38 +0100 Subject: [PATCH] xTB| Molecule tests for gfn0-xtb (#3822) --- tests/TEST_DIRS | 6 +- tests/xTB/regtest-gfn0-m1/Ag2.inp | 42 ++++++++++++ tests/xTB/regtest-gfn0-m1/AgCl.inp | 42 ++++++++++++ tests/xTB/regtest-gfn0-m1/Al2O3.inp | 45 +++++++++++++ tests/xTB/regtest-gfn0-m1/Al2S3.inp | 45 +++++++++++++ tests/xTB/regtest-gfn0-m1/AlCl3.inp | 44 +++++++++++++ tests/xTB/regtest-gfn0-m1/AlF3.inp | 44 +++++++++++++ tests/xTB/regtest-gfn0-m1/AlH3.inp | 44 +++++++++++++ tests/xTB/regtest-gfn0-m1/AlN.inp | 42 ++++++++++++ tests/xTB/regtest-gfn0-m1/As4.inp | 44 +++++++++++++ tests/xTB/regtest-gfn0-m1/As4S4.inp | 48 ++++++++++++++ tests/xTB/regtest-gfn0-m1/AsCl3.inp | 44 +++++++++++++ tests/xTB/regtest-gfn0-m1/AsCl6-.inp | 47 ++++++++++++++ tests/xTB/regtest-gfn0-m1/AsH3.inp | 44 +++++++++++++ tests/xTB/regtest-gfn0-m1/Au2.inp | 42 ++++++++++++ tests/xTB/regtest-gfn0-m1/Au3-.inp | 43 ++++++++++++ tests/xTB/regtest-gfn0-m1/AuCl.inp | 42 ++++++++++++ tests/xTB/regtest-gfn0-m1/AuCl3.inp | 44 +++++++++++++ tests/xTB/regtest-gfn0-m1/B2H6.inp | 48 ++++++++++++++ tests/xTB/regtest-gfn0-m1/B3N3H6.inp | 52 +++++++++++++++ tests/xTB/regtest-gfn0-m1/B4H4.inp | 48 ++++++++++++++ tests/xTB/regtest-gfn0-m1/BF3.inp | 44 +++++++++++++ tests/xTB/regtest-gfn0-m1/BH3.inp | 44 +++++++++++++ tests/xTB/regtest-gfn0-m1/BH3CO.inp | 46 +++++++++++++ tests/xTB/regtest-gfn0-m1/BH3NH3.inp | 48 ++++++++++++++ tests/xTB/regtest-gfn0-m1/BaF.inp | 44 +++++++++++++ tests/xTB/regtest-gfn0-m1/BaF2.inp | 43 ++++++++++++ tests/xTB/regtest-gfn0-m1/BaH2.inp | 43 ++++++++++++ tests/xTB/regtest-gfn0-m1/BaO.inp | 42 ++++++++++++ tests/xTB/regtest-gfn0-m1/BaS.inp | 42 ++++++++++++ tests/xTB/regtest-gfn0-m1/Be2F4.inp | 46 +++++++++++++ tests/xTB/regtest-gfn0-m1/Be2H4.inp | 46 +++++++++++++ tests/xTB/regtest-gfn0-m1/Be4.inp | 44 +++++++++++++ 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+xTB/regtest-gfn0 libdftd4 +xTB/regtest-gfn0-m1 libdftd4 +xTB/regtest-gfn0-m2 libdftd4 +xTB/regtest-gfn0-m3 libdftd4 +xTB/regtest-gfn0-m4 libdftd4 Fist/regtest-7-1 QS/regtest-debug-7 libint QS/regtest-hfx libint @@ -216,7 +221,6 @@ QMMM/QS/regtest-2-swave QS/regtest-dm-ls-scf-4 QS/regtest-hybrid-3 libint xTB/regtest-4 -xTB/regtest-gfn0 libdftd4 QS/regtest-bs QS/regtest-gpw-6-2 QS/regtest-dft-vdw-corr-4 libdftd4 diff --git a/tests/xTB/regtest-gfn0-m1/Ag2.inp b/tests/xTB/regtest-gfn0-m1/Ag2.inp new file mode 100644 index 0000000000..418988f53e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Ag2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Ag2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ag 8.50000000 8.50000000 7.21259135 + Ag 8.50000000 8.50000000 9.78740865 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/AgCl.inp b/tests/xTB/regtest-gfn0-m1/AgCl.inp new file mode 100644 index 0000000000..67f7fbd3f7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/AgCl.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT AgCl + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ag 8.00000000 8.00000000 6.84942470 + Cl 8.00000000 8.00000000 9.15057530 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Al2O3.inp b/tests/xTB/regtest-gfn0-m1/Al2O3.inp new file mode 100644 index 0000000000..63a2fc694d --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Al2O3.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Al2O3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + O 10.00000000 10.00000000 10.00000000 + Al 10.00000000 10.00000000 8.30349780 + Al 10.00000000 10.00000000 11.69650220 + O 10.00000000 10.00000000 6.68500996 + O 10.00000000 10.00000000 13.31499004 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Al2S3.inp b/tests/xTB/regtest-gfn0-m1/Al2S3.inp new file mode 100644 index 0000000000..1064dff40d --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Al2S3.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Al2S3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 10.50000000 10.50000000 11.86857990 + S 7.29487744 10.50000000 9.13142010 + S 13.70512256 10.50000000 9.13142010 + Al 8.84813770 10.50000000 10.42478651 + Al 12.15186230 10.50000000 10.42478651 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL 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new file mode 100644 index 0000000000..88336cf638 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/AlF3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT AlF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Al 8.41446009 8.00000000 8.00000000 + F 9.24338027 6.56426814 8.00000000 + F 9.24338027 9.43573186 8.00000000 + F 6.75661973 8.00000000 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/AlH3.inp b/tests/xTB/regtest-gfn0-m1/AlH3.inp new file mode 100644 index 0000000000..0f861eb7a1 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/AlH3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT AlH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Al 8.39982256 8.00000000 8.00000000 + H 9.19946768 6.61497402 8.00000000 + H 9.19946768 9.38502598 8.00000000 + H 6.80053232 8.00000000 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/AlN.inp b/tests/xTB/regtest-gfn0-m1/AlN.inp new file mode 100644 index 0000000000..7396daa90f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/AlN.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT AlN + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 8.00000000 8.00000000 8.90057073 + Al 8.00000000 8.00000000 7.09942927 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/As4.inp b/tests/xTB/regtest-gfn0-m1/As4.inp new file mode 100644 index 0000000000..8835fbacff --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/As4.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT As4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + As 8.87261702 7.12738298 8.87261702 + As 7.12738298 8.87261702 8.87261702 + As 7.12738298 7.12738298 7.12738298 + As 8.87261702 8.87261702 7.12738298 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/As4S4.inp b/tests/xTB/regtest-gfn0-m1/As4S4.inp new file mode 100644 index 0000000000..87cfdea9f6 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/As4S4.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT As4S4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 8.75341624 8.75341624 11.86056414 + S 10.24658376 10.24658376 11.86056414 + S 8.75341624 10.24658376 7.13943586 + S 10.24658376 8.75341624 7.13943586 + As 9.50000000 11.24762390 9.50000000 + As 11.24762390 9.50000000 9.50000000 + As 9.50000000 7.75237610 9.50000000 + As 7.75237610 9.50000000 9.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/AsCl3.inp b/tests/xTB/regtest-gfn0-m1/AsCl3.inp new file mode 100644 index 0000000000..346356b33b --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/AsCl3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT AsCl3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + As 8.00964648 8.50000000 9.01282175 + Cl 7.02893943 10.19863444 7.98717825 + Cl 7.02893943 6.80136556 7.98717825 + Cl 9.97106057 8.50000000 7.98717825 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/AsCl6-.inp b/tests/xTB/regtest-gfn0-m1/AsCl6-.inp new file mode 100644 index 0000000000..fa94898445 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/AsCl6-.inp @@ -0,0 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT AsCl6- + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE -1 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + As 9.50000000 9.50000000 9.50000000 + Cl 9.50000000 11.80260284 9.50000000 + Cl 9.50000000 9.50000000 11.80260284 + Cl 11.80260284 9.50000000 9.50000000 + Cl 9.50000000 9.50000000 7.19739716 + Cl 7.19739716 9.50000000 9.50000000 + Cl 9.50000000 7.19739716 9.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/AsH3.inp b/tests/xTB/regtest-gfn0-m1/AsH3.inp new file mode 100644 index 0000000000..44d3f5cfea --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/AsH3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT AsH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + As 7.18207293 7.50000000 7.93478963 + H 6.54621879 8.60133168 7.06521037 + H 6.54621879 6.39866832 7.06521037 + H 8.45378121 7.50000000 7.06521037 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Au2.inp b/tests/xTB/regtest-gfn0-m1/Au2.inp new file mode 100644 index 0000000000..1a4367281a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Au2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Au2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Au 8.00000000 8.00000000 6.71766039 + Au 8.00000000 8.00000000 9.28233961 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Au3-.inp b/tests/xTB/regtest-gfn0-m1/Au3-.inp new file mode 100644 index 0000000000..3ca31b8135 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Au3-.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Au3- + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE -1 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Au 9.50000000 9.50000000 9.50000000 + Au 9.50000000 9.50000000 12.13078468 + Au 9.50000000 9.50000000 6.86921532 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/AuCl.inp b/tests/xTB/regtest-gfn0-m1/AuCl.inp new file mode 100644 index 0000000000..cd857dae5f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/AuCl.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT AuCl + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Au 8.00000000 8.00000000 6.86226550 + Cl 8.00000000 8.00000000 9.13773450 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/AuCl3.inp b/tests/xTB/regtest-gfn0-m1/AuCl3.inp new file mode 100644 index 0000000000..a16b0926f9 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/AuCl3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT AuCl3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Au 9.58488631 9.00000000 9.00000000 + Cl 10.75465894 6.97389438 9.00000000 + Cl 10.75465894 11.02610562 9.00000000 + Cl 7.24534106 9.00000000 9.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/B2H6.inp b/tests/xTB/regtest-gfn0-m1/B2H6.inp new file mode 100644 index 0000000000..a232a960e7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/B2H6.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT B2H6 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + B 8.00000000 8.00000000 8.88980767 + B 8.00000000 8.00000000 7.11019233 + H 8.00000000 7.00296365 8.00000000 + H 8.00000000 8.99703635 8.00000000 + H 9.05746760 8.00000000 9.47818063 + H 6.94253240 8.00000000 9.47818063 + H 6.94253240 8.00000000 6.52181937 + H 9.05746760 8.00000000 6.52181937 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/B3N3H6.inp b/tests/xTB/regtest-gfn0-m1/B3N3H6.inp new file mode 100644 index 0000000000..2d503d9906 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/B3N3H6.inp @@ -0,0 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT B3N3H6 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + B 10.33910858 8.99999810 9.00000000 + N 9.58876259 10.22521158 9.00000000 + B 8.15219973 10.26228507 9.00000000 + N 7.46600290 9.00000093 9.00000000 + B 8.15219196 7.73771395 9.00000000 + N 9.58875563 7.77478781 9.00000000 + H 11.55514319 8.99999555 9.00000000 + H 10.09929071 11.10945511 9.00000000 + H 7.54445978 11.31573408 9.00000000 + H 6.44485681 9.00000202 9.00000000 + H 7.54445332 6.68426592 9.00000000 + H 10.09928808 6.89054764 9.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/B4H4.inp b/tests/xTB/regtest-gfn0-m1/B4H4.inp new file mode 100644 index 0000000000..28f3b4e164 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/B4H4.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT B4H4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + B 8.60068669 8.60068292 8.60068664 + B 7.39932119 8.60067903 7.39932111 + B 7.39931769 7.39931390 8.60068624 + B 8.60068809 7.39931212 7.39931578 + H 9.29739132 9.29738655 9.29739093 + H 6.70260868 9.29739161 6.70260854 + H 6.70261320 6.70260839 9.29739146 + H 9.29738694 6.70261071 6.70261772 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BF3.inp b/tests/xTB/regtest-gfn0-m1/BF3.inp new file mode 100644 index 0000000000..ee1cad8c0e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BF3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + B 7.66928680 8.00000212 8.00000000 + F 8.99335501 8.00000398 8.00000000 + F 7.00665045 9.14597724 8.00000000 + F 7.00664499 6.85402276 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BH3.inp b/tests/xTB/regtest-gfn0-m1/BH3.inp new file mode 100644 index 0000000000..289d76628e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BH3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + B 7.50000000 7.50000000 7.19670081 + H 7.50000000 7.50000000 8.40986124 + H 8.55060808 7.50000000 6.59013876 + H 6.44939192 7.50000000 6.59013876 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BH3CO.inp b/tests/xTB/regtest-gfn0-m1/BH3CO.inp new file mode 100644 index 0000000000..3e5c584ce7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BH3CO.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BH3CO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + B 8.20353154 9.67065911 8.50000000 + H 9.38925535 9.99399948 8.50000000 + H 7.61074465 9.99451866 9.52683804 + H 7.61074465 9.99451866 7.47316196 + C 8.20345253 8.15442872 8.50000000 + O 8.20356426 7.00548134 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BH3NH3.inp b/tests/xTB/regtest-gfn0-m1/BH3NH3.inp new file mode 100644 index 0000000000..27cacf8d40 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BH3NH3.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BH3NH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + B 7.88533397 7.99999987 8.85229361 + N 7.88538196 7.99999988 7.20296392 + H 7.29163253 9.02843372 9.17649077 + H 6.92719895 7.99999987 6.82355658 + H 7.29162267 6.97156628 9.17651208 + H 8.36446445 7.17014726 6.82348793 + H 9.07280105 7.99999989 9.17644574 + H 8.36446444 8.82985249 6.82348792 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BaF.inp b/tests/xTB/regtest-gfn0-m1/BaF.inp new file mode 100644 index 0000000000..28612493d8 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BaF.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BaF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ba 8.50000000 8.50000000 7.40423332 + F 8.50000000 8.50000000 9.59576668 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BaF2.inp b/tests/xTB/regtest-gfn0-m1/BaF2.inp new file mode 100644 index 0000000000..1c51789d54 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BaF2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BaF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ba 8.50000000 8.50000000 9.11853327 + F 10.35427009 8.50000000 7.88146673 + F 6.64572991 8.50000000 7.88146673 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BaH2.inp b/tests/xTB/regtest-gfn0-m1/BaH2.inp new file mode 100644 index 0000000000..03c227a55a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BaH2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BaH2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ba 8.50000000 8.50000000 9.16889179 + H 10.34446359 8.50000000 7.83110821 + H 6.65553641 8.50000000 7.83110821 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BaO.inp b/tests/xTB/regtest-gfn0-m1/BaO.inp new file mode 100644 index 0000000000..ece33d1221 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BaO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BaO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ba 8.50000000 8.50000000 7.47888659 + O 8.50000000 8.50000000 9.52111341 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BaS.inp b/tests/xTB/regtest-gfn0-m1/BaS.inp new file mode 100644 index 0000000000..f039361018 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BaS.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BaS + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ba 8.50000000 8.50000000 7.21410186 + S 8.50000000 8.50000000 9.78589814 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Be2F4.inp b/tests/xTB/regtest-gfn0-m1/Be2F4.inp new file mode 100644 index 0000000000..0fa105a427 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Be2F4.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Be2F4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Be 8.37093906 9.50000000 9.50000000 + Be 10.62906094 9.50000000 9.50000000 + F 9.50000000 10.62826563 9.50000000 + F 9.50000000 8.37173437 9.50000000 + F 6.96556380 9.50000000 9.50000000 + F 12.03443620 9.50000000 9.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Be2H4.inp b/tests/xTB/regtest-gfn0-m1/Be2H4.inp new file mode 100644 index 0000000000..1e61f0eaa0 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Be2H4.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Be2H4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Be 9.00000000 9.00000000 7.97906267 + Be 9.00000000 9.00000000 10.02094862 + H 10.08632116 9.00000000 8.99999842 + H 7.91367884 9.00000000 8.99999842 + H 9.00000000 9.00000000 6.63652171 + H 9.00000000 9.00000000 11.36347829 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Be4.inp b/tests/xTB/regtest-gfn0-m1/Be4.inp new file mode 100644 index 0000000000..da19f09472 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Be4.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Be4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Be 9.04903988 7.25822556 8.00000000 + Be 6.95096012 7.25821808 8.00000000 + Be 8.00000497 8.74178192 6.95096921 + Be 8.00000497 8.74178192 9.04903079 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BeC2H6.inp b/tests/xTB/regtest-gfn0-m1/BeC2H6.inp new file mode 100644 index 0000000000..44135b3bb2 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BeC2H6.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BeC2H6 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Be 8.50000000 8.50000000 8.50000000 + C 8.49989393 10.18643476 8.50000000 + C 8.50010607 6.81356524 8.50000000 + H 9.52807196 10.61397633 8.50000000 + H 9.01399781 6.38603873 7.60937781 + H 7.98600219 10.61396127 7.60937781 + H 7.47192804 6.38602367 8.50000000 + H 7.98600219 10.61396127 9.39062219 + H 9.01399781 6.38603873 9.39062219 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BeF2O2H4.inp b/tests/xTB/regtest-gfn0-m1/BeF2O2H4.inp new file mode 100644 index 0000000000..3b63e16284 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BeF2O2H4.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BeF2O2H4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Be 8.49999982 8.49999951 8.25287033 + F 8.50000006 7.14570842 7.65301939 + F 8.49999779 9.85429158 7.65302025 + O 9.92889061 8.49999951 9.34697765 + O 7.07111005 8.50000333 9.34698061 + H 10.44308059 9.28255135 9.05873543 + H 6.55691941 7.71744586 9.05873396 + H 10.44308051 7.71744824 9.05873382 + H 6.55692105 9.28254816 9.05873933 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BeH2.inp b/tests/xTB/regtest-gfn0-m1/BeH2.inp new file mode 100644 index 0000000000..722f90dc5f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BeH2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BeH2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Be 8.00000000 8.00000000 8.00000000 + H 8.00000000 8.00000000 9.34441272 + H 8.00000000 8.00000000 6.65558728 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BeS.inp b/tests/xTB/regtest-gfn0-m1/BeS.inp new file mode 100644 index 0000000000..39c3633378 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BeS.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BeS + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Be 8.00000000 8.00000000 7.11498145 + S 8.00000000 8.00000000 8.88501855 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BiCl6-.inp b/tests/xTB/regtest-gfn0-m1/BiCl6-.inp new file mode 100644 index 0000000000..a0c4397d99 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BiCl6-.inp @@ -0,0 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BiCl6- + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE -1 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Bi 9.50000000 9.50000000 9.50000000 + Cl 9.50000000 12.05357076 9.50000000 + Cl 9.50000000 9.50000000 12.05357076 + Cl 9.50000000 6.94642924 9.50000000 + Cl 9.50000000 9.50000000 6.94642924 + Cl 12.05357076 9.50000000 9.50000000 + Cl 6.94642924 9.50000000 9.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BiF.inp b/tests/xTB/regtest-gfn0-m1/BiF.inp new file mode 100644 index 0000000000..f2a31a6965 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BiF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BiF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Bi 8.00000000 8.00000000 6.97795894 + F 8.00000000 8.00000000 9.02204106 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BiF3.inp b/tests/xTB/regtest-gfn0-m1/BiF3.inp new file mode 100644 index 0000000000..e3bf85c51e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BiF3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BiF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Bi 8.43303338 8.00000000 8.51588710 + F 9.29910013 6.49992837 7.48411290 + F 9.29910013 9.50007163 7.48411290 + F 6.70089987 8.00000000 7.48411290 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BiH3.inp b/tests/xTB/regtest-gfn0-m1/BiH3.inp new file mode 100644 index 0000000000..2e7d2681a6 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BiH3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BiH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Bi 7.87265627 7.50000000 8.01995814 + H 8.61796882 6.20908080 6.98004186 + H 8.61796882 8.79091920 6.98004186 + H 6.38203118 7.50000000 6.98004186 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BiO2.inp b/tests/xTB/regtest-gfn0-m1/BiO2.inp new file mode 100644 index 0000000000..57acb6fa94 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BiO2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BiO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Bi 8.50000000 8.50000000 9.04487693 + O 6.83287449 8.50000000 7.95512307 + O 10.16712551 8.50000000 7.95512307 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Br2.inp b/tests/xTB/regtest-gfn0-m1/Br2.inp new file mode 100644 index 0000000000..6db1406761 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Br2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Br2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Br 8.50000000 8.50000000 7.33403027 + Br 8.50000000 8.50000000 9.66596973 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BrCl.inp b/tests/xTB/regtest-gfn0-m1/BrCl.inp new file mode 100644 index 0000000000..296bd75b5f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BrCl.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BrCl + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Br 8.00000000 8.00000000 6.90118944 + Cl 8.00000000 8.00000000 9.09881056 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/BrO4-.inp b/tests/xTB/regtest-gfn0-m1/BrO4-.inp new file mode 100644 index 0000000000..5fd37dc5ef --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/BrO4-.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT BrO4- + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE -1 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Br 7.50000000 7.50000000 7.50000000 + O 8.45502884 6.54497116 8.45502884 + O 6.54497116 8.45502884 8.45502884 + O 6.54497116 6.54497116 6.54497116 + O 8.45502884 8.45502884 6.54497116 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/C2H2.inp b/tests/xTB/regtest-gfn0-m1/C2H2.inp new file mode 100644 index 0000000000..9aa7d97814 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/C2H2.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT C2H2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 8.00000000 8.00000000 8.60987910 + C 8.00000000 8.00000000 7.39021042 + H 8.00000000 8.00000000 9.69123175 + H 8.00000000 8.00000000 6.30876825 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/C2H3N.inp b/tests/xTB/regtest-gfn0-m1/C2H3N.inp new file mode 100644 index 0000000000..f669fa6a7d --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/C2H3N.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT C2H3N + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 8.71058642 7.51620784 8.00000000 + C 7.33175613 7.61726999 7.35427842 + C 7.33175613 7.61726999 8.64572158 + H 9.10307883 8.48379216 8.00000000 + H 6.89692117 7.54364976 6.35460677 + H 6.89692117 7.54364976 9.64539323 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/C2H4.inp b/tests/xTB/regtest-gfn0-m1/C2H4.inp new file mode 100644 index 0000000000..27052a48e7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/C2H4.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT C2H4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 7.50000370 6.82935602 7.50000000 + C 7.50000101 8.17064798 7.50000000 + H 8.43738920 6.24927077 7.50000000 + H 6.56264720 6.24926787 7.50000000 + H 8.43741247 8.75073213 7.50000000 + H 6.56258753 8.75072874 7.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/C2H6.inp b/tests/xTB/regtest-gfn0-m1/C2H6.inp new file mode 100644 index 0000000000..b5def2d000 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/C2H6.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT C2H6 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 7.49997145 7.50000248 8.26538546 + C 7.50000095 7.50000319 6.73460975 + H 7.49999938 8.53138339 8.67465675 + H 6.60668257 8.01564610 6.32552404 + H 6.60668075 6.98435424 8.67447607 + H 7.50000051 6.46861661 6.32534325 + H 8.39331925 6.98435281 8.67451473 + H 8.39331870 8.01564626 6.32552404 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/C4H4.inp b/tests/xTB/regtest-gfn0-m1/C4H4.inp new file mode 100644 index 0000000000..92f8c58425 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/C4H4.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT C4H4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 8.02592232 8.02592236 8.02591491 + C 6.97408539 8.02592444 6.97407779 + C 6.97408508 6.97408622 8.02591643 + C 8.02592126 6.97408809 6.97408093 + H 8.65388880 8.65388825 8.65389815 + H 6.34611073 8.65390023 6.34610185 + H 6.34611072 6.34611003 8.65389202 + H 8.65388928 6.34609977 6.34611336 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/C6H6.inp b/tests/xTB/regtest-gfn0-m1/C6H6.inp new file mode 100644 index 0000000000..46b9a57e46 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/C6H6.inp @@ -0,0 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT C6H6 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 10.40555427 8.99999315 9.00000000 + C 9.70276322 10.21730360 9.00000000 + C 8.29714360 10.21728177 9.00000000 + C 7.59438471 8.99998684 9.00000000 + C 8.29714162 7.78272726 9.00000000 + C 9.70273809 7.78273295 9.00000000 + H 11.50666632 8.99999713 9.00000000 + H 10.25336805 11.17082085 9.00000000 + H 7.74656483 11.17078216 9.00000000 + H 6.49333368 8.99999721 9.00000000 + H 7.74657754 6.82922721 9.00000000 + H 10.25336277 6.82917915 9.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CF4.inp b/tests/xTB/regtest-gfn0-m1/CF4.inp new file mode 100644 index 0000000000..dbf7ebcb72 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CF4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CF4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 7.50000070 7.50000106 7.50000180 + F 8.27054723 8.27054928 8.27055016 + F 6.72945277 8.27055096 6.72945750 + F 6.72945848 6.72945717 8.27054613 + F 8.27054239 6.72944904 6.72944984 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CH2O.inp b/tests/xTB/regtest-gfn0-m1/CH2O.inp new file mode 100644 index 0000000000..837779e9bc --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CH2O.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 7.50001200 7.79863195 7.50000000 + O 7.50001194 6.58968746 7.50000000 + H 6.54774755 8.41031254 7.50000000 + H 8.45225245 8.41029325 7.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CH2O2.inp b/tests/xTB/regtest-gfn0-m1/CH2O2.inp new file mode 100644 index 0000000000..93c1bf5e62 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CH2O2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 7.50369969 7.50059092 7.78795997 + O 7.99089983 8.08347895 6.62061273 + O 7.03071727 6.91967615 6.61372714 + H 8.22380346 6.90185151 8.38627286 + H 6.77619654 8.09814849 8.37851012 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CH3N.inp b/tests/xTB/regtest-gfn0-m1/CH3N.inp new file mode 100644 index 0000000000..c31f6acaa0 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CH3N.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH3N + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 7.35460612 6.76981218 7.50000000 + C 7.47578901 8.04136678 7.50000000 + H 8.29468013 6.32895845 7.50000000 + H 8.44002242 8.60510200 7.50000000 + H 6.55997758 8.67104155 7.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CH3OH.inp b/tests/xTB/regtest-gfn0-m1/CH3OH.inp new file mode 100644 index 0000000000..25a922097e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CH3OH.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH3OH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 6.83325157 7.39808554 7.50000000 + H 6.41305282 6.88884715 6.59797951 + H 6.41305282 6.88884715 8.40202049 + H 6.44381858 8.43610046 7.50000000 + O 8.24437537 7.47585031 7.50000000 + H 8.58694718 6.56389954 7.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CH4.inp b/tests/xTB/regtest-gfn0-m1/CH4.inp new file mode 100644 index 0000000000..549ab3ecad --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CH4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 7.00000249 6.99999521 6.99999858 + H 7.63837599 7.63838738 7.63837740 + H 6.36161484 7.63837613 6.36162495 + H 6.36162430 6.36161262 7.63838073 + H 7.63838516 6.36161610 6.36161927 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CO.inp b/tests/xTB/regtest-gfn0-m1/CO.inp new file mode 100644 index 0000000000..1d5ac589f5 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 7.50000000 7.50000000 6.92901055 + O 7.50000000 7.50000000 8.07098945 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CO2.inp b/tests/xTB/regtest-gfn0-m1/CO2.inp new file mode 100644 index 0000000000..35869356ea --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 8.00000000 8.00000000 8.00002227 + O 8.00000000 8.00000000 9.17475297 + O 8.00000000 8.00000000 6.82524703 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CS2.inp b/tests/xTB/regtest-gfn0-m1/CS2.inp new file mode 100644 index 0000000000..78daef2b75 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CS2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CS2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 8.50000000 8.50000000 8.49966368 + S 8.50000000 8.50000000 10.07141970 + S 8.50000000 8.50000000 6.92858030 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CaCl2.inp b/tests/xTB/regtest-gfn0-m1/CaCl2.inp new file mode 100644 index 0000000000..7d74d499c8 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CaCl2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CaCl2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ca 9.50000000 9.50000000 9.50000000 + Cl 9.50000000 9.50000000 6.92189176 + Cl 9.50000000 9.50000000 12.07810824 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CaF2.inp b/tests/xTB/regtest-gfn0-m1/CaF2.inp new file mode 100644 index 0000000000..0cdf21101c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CaF2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CaF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ca 9.00000000 9.00000000 9.00000000 + F 9.00000000 9.00000000 6.89840952 + F 9.00000000 9.00000000 11.10159048 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CaH2.inp b/tests/xTB/regtest-gfn0-m1/CaH2.inp new file mode 100644 index 0000000000..d89935f459 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CaH2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CaH2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ca 8.50000000 8.50000000 8.50000000 + H 8.50000000 8.50000000 10.63979355 + H 8.50000000 8.50000000 6.36020645 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CdF2.inp b/tests/xTB/regtest-gfn0-m1/CdF2.inp new file mode 100644 index 0000000000..4e9f209012 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CdF2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CdF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cd 8.50000000 8.50000000 8.50000000 + F 8.50000000 8.50000000 10.43361194 + F 8.50000000 8.50000000 6.56638806 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CdMe2.inp b/tests/xTB/regtest-gfn0-m1/CdMe2.inp new file mode 100644 index 0000000000..f98c8e3e58 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CdMe2.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CdMe2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cd 9.02816240 8.94130728 8.98996179 + C 9.03363565 8.94234624 11.12482487 + C 9.03446039 8.94230538 6.85889036 + H 9.58624505 9.82568477 11.50481358 + H 9.53503321 8.02964198 11.50629355 + H 8.00376305 8.97214789 11.53551080 + H 8.21628990 8.30623220 6.46448920 + H 9.99623695 8.55179440 6.46919586 + H 8.89358692 9.97035802 6.46789002 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Cl2.inp b/tests/xTB/regtest-gfn0-m1/Cl2.inp new file mode 100644 index 0000000000..fe193a1568 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Cl2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Cl2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cl 8.00000000 8.00000000 9.02958278 + Cl 8.00000000 8.00000000 6.97041722 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/ClF.inp b/tests/xTB/regtest-gfn0-m1/ClF.inp new file mode 100644 index 0000000000..91c86caa0c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/ClF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ClF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cl 7.50000000 7.50000000 6.66120324 + F 7.50000000 7.50000000 8.33879676 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/ClF3.inp b/tests/xTB/regtest-gfn0-m1/ClF3.inp new file mode 100644 index 0000000000..6fde8721a3 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/ClF3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ClF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cl 8.49998669 7.65616901 8.50000000 + F 6.73800883 7.69854759 8.50000000 + F 10.26199117 7.69859235 8.50000000 + F 8.50002499 9.34383099 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CoCl3.inp b/tests/xTB/regtest-gfn0-m1/CoCl3.inp new file mode 100644 index 0000000000..934fd25855 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CoCl3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CoCl3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 5 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 4 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Co 9.53050735 9.00000000 9.00000000 + Cl 10.59152205 7.16226864 9.00000000 + Cl 10.59152205 10.83773136 9.00000000 + Cl 7.40847795 9.00000000 9.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CoF2.inp b/tests/xTB/regtest-gfn0-m1/CoF2.inp new file mode 100644 index 0000000000..8f49c8f65a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CoF2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CoF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Co 8.50000000 8.50000000 8.49368409 + F 10.22700046 8.50000000 8.50631591 + F 6.77299954 8.50000000 8.50631591 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CoF3.inp b/tests/xTB/regtest-gfn0-m1/CoF3.inp new file mode 100644 index 0000000000..b7db71db92 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CoF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CoF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 5 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 4 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Co 8.43689705 8.00000000 8.00000000 + F 9.31069116 6.48654421 8.00000000 + F 9.31069116 9.51345579 8.00000000 + F 6.68930884 8.00000000 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CrCO6.inp b/tests/xTB/regtest-gfn0-m1/CrCO6.inp new file mode 100644 index 0000000000..9f1e8d123b --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CrCO6.inp @@ -0,0 +1,53 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CrCO6 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cr 10.00000000 10.00000000 10.00000000 + C 10.00000000 11.90065469 10.00000000 + C 10.00000000 10.00000000 11.90065469 + C 11.90065469 10.00000000 10.00000000 + C 10.00000000 10.00000000 8.09934531 + C 8.09934531 10.00000000 10.00000000 + C 10.00000000 8.09934531 10.00000000 + O 10.00000000 13.05850636 10.00000000 + O 10.00000000 10.00000000 13.05850636 + O 13.05850636 10.00000000 10.00000000 + O 10.00000000 10.00000000 6.94149364 + O 6.94149364 10.00000000 10.00000000 + O 10.00000000 6.94149364 10.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CrCl3.inp b/tests/xTB/regtest-gfn0-m1/CrCl3.inp new file mode 100644 index 0000000000..2ee4132fe2 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CrCl3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CrCl3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cr 9.53577892 9.00000000 9.00000000 + Cl 10.60733676 7.14400738 9.00000000 + Cl 10.60733676 10.85599262 9.00000000 + Cl 7.39266324 9.00000000 9.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CrF3.inp b/tests/xTB/regtest-gfn0-m1/CrF3.inp new file mode 100644 index 0000000000..69bd0e5e83 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CrF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CrF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cr 8.43164401 8.00000000 8.00000000 + F 9.29493203 6.50474129 8.00000000 + F 9.29493203 9.49525871 8.00000000 + F 6.70506797 8.00000000 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CrO3.inp b/tests/xTB/regtest-gfn0-m1/CrO3.inp new file mode 100644 index 0000000000..e9a4b3ee9c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CrO3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CrO3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cr 7.60295009 8.00000000 8.00000000 + O 6.80885028 9.37542122 8.00000000 + O 6.80885028 6.62457878 8.00000000 + O 9.19114972 8.00000000 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CsF.inp b/tests/xTB/regtest-gfn0-m1/CsF.inp new file mode 100644 index 0000000000..2868670894 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CsF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CsF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + F 9.00000000 9.00000000 7.71408874 + Cs 9.00000000 9.00000000 10.28591126 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CsH.inp b/tests/xTB/regtest-gfn0-m1/CsH.inp new file mode 100644 index 0000000000..cc64ecf518 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CsH.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CsH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cs 9.00000000 9.00000000 7.66964173 + H 9.00000000 9.00000000 10.33035827 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CsO.inp b/tests/xTB/regtest-gfn0-m1/CsO.inp new file mode 100644 index 0000000000..d3f20da869 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CsO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CsO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + O 9.00000000 9.00000000 7.61495755 + Cs 9.00000000 9.00000000 10.38504245 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Cu2.inp b/tests/xTB/regtest-gfn0-m1/Cu2.inp new file mode 100644 index 0000000000..0a3171c3da --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Cu2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Cu2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cu 7.50000000 7.50000000 6.40255464 + Cu 7.50000000 7.50000000 8.59744536 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Cu2O.inp b/tests/xTB/regtest-gfn0-m1/Cu2O.inp new file mode 100644 index 0000000000..11107db33e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Cu2O.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Cu2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + O 8.00000000 8.00000000 8.64815818 + Cu 9.21104505 8.00000000 7.35184182 + Cu 6.78895495 8.00000000 7.35184182 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/Cu2S.inp b/tests/xTB/regtest-gfn0-m1/Cu2S.inp new file mode 100644 index 0000000000..9d5fd260f4 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/Cu2S.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Cu2S + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 8.00000000 8.00000000 8.86949200 + Cu 6.79144319 8.00000000 7.13050800 + Cu 9.20855681 8.00000000 7.13050800 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CuCN.inp b/tests/xTB/regtest-gfn0-m1/CuCN.inp new file mode 100644 index 0000000000..7929e6af97 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CuCN.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CuCN + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cu 8.00000000 8.00000000 6.50685942 + C 8.00000000 8.00000000 8.31442293 + N 8.00000000 8.00000000 9.49314058 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CuCl.inp b/tests/xTB/regtest-gfn0-m1/CuCl.inp new file mode 100644 index 0000000000..07d4ea9cdb --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CuCl.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CuCl + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cu 8.00000000 8.00000000 6.96305448 + Cl 8.00000000 8.00000000 9.03694552 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CuF.inp b/tests/xTB/regtest-gfn0-m1/CuF.inp new file mode 100644 index 0000000000..b03b75d37f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CuF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CuF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cu 7.50000000 7.50000000 6.62856867 + F 7.50000000 7.50000000 8.37143133 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/CuH.inp b/tests/xTB/regtest-gfn0-m1/CuH.inp new file mode 100644 index 0000000000..2e3203fd50 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/CuH.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CuH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cu 7.50000000 7.50000000 6.77012365 + H 7.50000000 7.50000000 8.22987635 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m1/TEST_FILES b/tests/xTB/regtest-gfn0-m1/TEST_FILES new file mode 100644 index 0000000000..b6dad30ee7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m1/TEST_FILES @@ -0,0 +1,90 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +Ag2.inp 1 1.0E-12 -8.631263715104856 +AgCl.inp 1 1.0E-12 -8.656105614629441 +Al2O3.inp 1 1.0E-12 -12.295398776506980 +Al2S3.inp 1 1.0E-12 -12.537418496572164 +AlCl3.inp 1 1.0E-12 -14.283580896134788 +AlF3.inp 1 1.0E-12 -13.067885957879197 +AlH3.inp 1 1.0E-12 -3.106412074665100 +AlN.inp 1 1.0E-12 -4.141534847431983 +As4.inp 1 1.0E-12 -9.880813017149885 +As4S4.inp 1 1.0E-12 -22.872057464055302 +AsCl3.inp 1 1.0E-12 -15.435803981420477 +AsCl6-.inp 1 1.0E-12 -29.818048280101557 +AsH3.inp 1 1.0E-12 -4.126678762349075 +Au2.inp 1 1.0E-12 -9.655921646015543 +Au3-.inp 1 1.0E-12 -16.068807403896304 +AuCl.inp 1 1.0E-12 -9.158110104829015 +AuCl3.inp 1 1.0E-12 -17.724386307079367 +B2H6.inp 1 1.0E-12 -5.980523221200243 +B3N3H6.inp 1 1.0E-12 -16.389643910945438 +B4H4.inp 1 1.0E-12 -7.188707800912229 +BaF.inp 1 1.0E-12 -4.439644779878496 +BaF2.inp 1 1.0E-12 -8.500688056056161 +BaH2.inp 1 1.0E-12 -1.779303536074299 +BaO.inp 1 1.0E-12 -3.948400164276888 +BaS.inp 1 1.0E-12 -4.014587341840421 +Be2F4.inp 1 1.0E-12 -17.357839960101053 +Be2H4.inp 1 1.0E-12 -4.020034710521830 +Be4.inp 1 1.0E-12 -3.044968671705266 +BeC2H6.inp 1 1.0E-12 -8.345348531885099 +BeF2O2H4.inp 1 1.0E-12 -17.405411523269862 +BeH2.inp 1 1.0E-12 -1.982493715247877 +BeS.inp 1 1.0E-12 -4.064521785554316 +BF3.inp 1 1.0E-12 -13.083983415921962 +BH3.inp 1 1.0E-12 -2.991981910789615 +BH3CO.inp 1 1.0E-12 -8.393510446959798 +BH3NH3.inp 1 1.0E-12 -7.612903826706598 +BiCl6-.inp 1 1.0E-12 -29.880255761850091 +BiF.inp 1 1.0E-12 -6.319637756140162 +BiF3.inp 1 1.0E-12 -14.228089288555330 +BiH3.inp 1 1.0E-12 -4.310727186548794 +BiO2.inp 1 1.0E-12 -8.976030369313916 +Br2.inp 1 1.0E-12 -7.305471218854673 +BrCl.inp 1 1.0E-12 -7.933305516988935 +BrO4-.inp 1 1.0E-12 -18.143895499833828 +C2H2.inp 1 1.0E-12 -5.277118304950072 +C2H3N.inp 1 1.0E-12 -8.708577737140525 +C2H4.inp 1 1.0E-12 -6.423890202352460 +C2H6.inp 1 1.0E-12 -7.582009082402000 +C4H4.inp 1 1.0E-12 -10.468943719153776 +C6H6.inp 1 1.0E-12 -15.956363044095635 +CaCl2.inp 1 1.0E-12 -9.385169244555035 +CaF2.inp 1 1.0E-12 -8.491955648438537 +CaH2.inp 1 1.0E-12 -1.807855055806783 +CdF2.inp 1 1.0E-12 -8.668661446731729 +CdMe2.inp 1 1.0E-12 -8.400756961819425 +CF4.inp 1 1.0E-12 -17.587341420459129 +CH2O.inp 1 1.0E-12 -6.465899467414715 +CH2O2.inp 1 1.0E-12 -9.656800663727012 +CH3N.inp 1 1.0E-12 -6.689209710746470 +CH3OH.inp 1 1.0E-12 -7.594829750008087 +CH4.inp 1 1.0E-12 -4.357850871204862 +Cl2.inp 1 1.0E-12 -8.551100291325884 +ClF.inp 1 1.0E-12 -8.095206532851648 +ClF3.inp 1 1.0E-12 -15.798766396730631 +CO.inp 1 1.0E-12 -5.345596051312047 +CO2.inp 1 1.0E-12 -8.690387504431438 +CoCl3.inp 1 1.0E-12 -16.594100314731392 +CoF2.inp 1 1.0E-12 -11.547443241215735 +CoF3.inp 1 1.0E-12 -15.407948232172838 +CrCl3.inp 1 1.0E-12 -15.132710281749940 +CrCO6.inp 1 1.0E-12 -34.576169498437160 +CrF3.inp 1 1.0E-12 -14.004516239545429 +CrO3.inp 1 1.0E-12 -12.146404805659911 +CS2.inp 1 1.0E-12 -8.592940346250861 +CsF.inp 1 1.0E-12 -4.419960884406119 +CsH.inp 1 1.0E-12 -1.063894629074952 +CsO.inp 1 1.0E-12 -3.737674449770467 +Cu2.inp 1 1.0E-12 -9.049966469796665 +Cu2O.inp 1 1.0E-12 -12.324387778669172 +Cu2S.inp 1 1.0E-12 -12.422182396318043 +CuCl.inp 1 1.0E-12 -8.869718147657760 +CuCN.inp 1 1.0E-12 -9.578391375357649 +CuF.inp 1 1.0E-12 -8.449431919283848 +CuH.inp 1 1.0E-12 -5.132478991150594 +#EOF diff --git a/tests/xTB/regtest-gfn0-m2/F2.inp b/tests/xTB/regtest-gfn0-m2/F2.inp new file mode 100644 index 0000000000..f9fde0c98c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/F2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT F2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + F 7.50000000 7.50000000 6.79369530 + F 7.50000000 7.50000000 8.20630470 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/FeCO5.inp b/tests/xTB/regtest-gfn0-m2/FeCO5.inp new file mode 100644 index 0000000000..9938cc1ab0 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/FeCO5.inp @@ -0,0 +1,51 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT FeCO5 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Fe 10.24064194 9.50000000 9.50000000 + C 11.14213490 7.93856839 9.50000000 + C 11.14213490 11.06143161 9.50000000 + C 8.43765602 9.50000000 9.50000000 + C 10.24064194 9.50000000 11.30352229 + C 10.24064194 9.50000000 7.69647771 + O 11.72192582 6.93434105 9.50000000 + O 11.72192582 12.06565895 9.50000000 + O 7.27807418 9.50000000 9.50000000 + O 10.24064194 9.50000000 12.46046637 + O 10.24064194 9.50000000 6.53953363 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/FeF2.inp b/tests/xTB/regtest-gfn0-m2/FeF2.inp new file mode 100644 index 0000000000..27cd7537b8 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/FeF2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT FeF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 5 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 4 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Fe 8.50000000 8.50000000 8.50000000 + F 10.24622350 8.50000000 8.50000000 + F 6.75377650 8.50000000 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/FeF3.inp b/tests/xTB/regtest-gfn0-m2/FeF3.inp new file mode 100644 index 0000000000..5b0f422550 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/FeF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT FeF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Fe 8.94281707 8.50000000 8.50000000 + F 9.82845122 6.96603666 8.50000000 + F 9.82845122 10.03396334 8.50000000 + F 7.17154878 8.50000000 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/FeO.inp b/tests/xTB/regtest-gfn0-m2/FeO.inp new file mode 100644 index 0000000000..1ec0632784 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/FeO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT FeO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 5 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 4 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Fe 6.70500742 7.50000000 7.50000000 + O 8.29499258 7.50000000 7.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/Ferrocen.inp b/tests/xTB/regtest-gfn0-m2/Ferrocen.inp new file mode 100644 index 0000000000..39c944aeda --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/Ferrocen.inp @@ -0,0 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Ferrocen + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Fe 8.27821487 8.50000000 8.50000000 + C 9.50358347 8.50000000 10.14006367 + C 8.65687459 9.66539479 10.14006367 + C 7.28687086 9.22025359 10.14006367 + C 7.28687086 7.77974641 10.14006367 + C 8.65687459 7.33460521 10.14006367 + C 9.50358347 8.50000000 6.85993633 + C 8.65687459 7.33460521 6.85993633 + C 7.28687086 7.77974641 6.85993633 + C 7.28687086 9.22025359 6.85993633 + C 8.65687459 9.66539479 6.85993633 + H 10.60077887 8.50000000 10.13261069 + H 8.99592662 10.70888962 10.13261069 + H 6.39922113 9.86516886 10.13261069 + H 6.39922113 7.13483114 10.13261069 + H 8.99592662 6.29111038 10.13261069 + H 10.60077887 8.50000000 6.86738931 + H 8.99592662 6.29111038 6.86738931 + H 6.39922113 7.13483114 6.86738931 + H 6.39922113 9.86516886 6.86738931 + H 8.99592662 10.70888962 6.86738931 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GaCl.inp b/tests/xTB/regtest-gfn0-m2/GaCl.inp new file mode 100644 index 0000000000..5439db25bd --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GaCl.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GaCl + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ga 8.00000000 8.00000000 6.88238303 + Cl 8.00000000 8.00000000 9.11761697 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GaCl3.inp b/tests/xTB/regtest-gfn0-m2/GaCl3.inp new file mode 100644 index 0000000000..91ffe79489 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GaCl3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GaCl3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ga 9.53543131 9.00000000 9.00000000 + Cl 10.60629394 7.14521152 9.00000000 + Cl 10.60629394 10.85478848 9.00000000 + Cl 7.39370606 9.00000000 9.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GaF.inp b/tests/xTB/regtest-gfn0-m2/GaF.inp new file mode 100644 index 0000000000..397c8d373a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GaF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GaF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ga 8.00000000 8.00000000 7.10181688 + F 8.00000000 8.00000000 8.89818312 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GaF2.inp b/tests/xTB/regtest-gfn0-m2/GaF2.inp new file mode 100644 index 0000000000..6c6a3446e5 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GaF2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GaF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ga 8.00000000 8.00000000 8.46122992 + F 6.47989882 8.00000000 7.53877008 + F 9.52010118 8.00000000 7.53877008 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GaH3.inp b/tests/xTB/regtest-gfn0-m2/GaH3.inp new file mode 100644 index 0000000000..f4eaf8f33f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GaH3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GaH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ga 8.39484762 8.00000000 8.00000000 + H 9.18454286 6.63220772 8.00000000 + H 9.18454286 9.36779228 8.00000000 + H 6.81545714 8.00000000 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GaO.inp b/tests/xTB/regtest-gfn0-m2/GaO.inp new file mode 100644 index 0000000000..f43216ff12 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GaO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GaO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ga 8.00000000 8.00000000 7.14432764 + O 8.00000000 8.00000000 8.85567236 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GeCl4.inp b/tests/xTB/regtest-gfn0-m2/GeCl4.inp new file mode 100644 index 0000000000..19fd74dc84 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GeCl4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GeCl4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ge 8.00000000 8.00000000 8.00000000 + Cl 9.24208697 6.75791303 9.24208697 + Cl 6.75791303 9.24208697 9.24208697 + Cl 6.75791303 6.75791303 6.75791303 + Cl 9.24208697 9.24208697 6.75791303 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GeF3.inp b/tests/xTB/regtest-gfn0-m2/GeF3.inp new file mode 100644 index 0000000000..cb9bb997a2 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GeF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GeF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ge 8.40574231 8.00000000 8.33106899 + F 9.21722692 6.59446743 7.66893101 + F 9.21722692 9.40553257 7.66893101 + F 6.78277308 8.00000000 7.66893101 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GeF4.inp b/tests/xTB/regtest-gfn0-m2/GeF4.inp new file mode 100644 index 0000000000..e8b5a95171 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GeF4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GeF4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ge 7.50000000 7.50000000 7.50000000 + F 8.49211455 6.50788545 8.49211455 + F 6.50788545 8.49211455 8.49211455 + F 6.50788545 6.50788545 6.50788545 + F 8.49211455 8.49211455 6.50788545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GeH4.inp b/tests/xTB/regtest-gfn0-m2/GeH4.inp new file mode 100644 index 0000000000..1580edb1ef --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GeH4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GeH4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ge 7.50000000 7.50000000 7.50000000 + H 8.39580971 6.60419029 8.39580971 + H 6.60419029 8.39580971 8.39580971 + H 6.60419029 6.60419029 6.60419029 + H 8.39580971 8.39580971 6.60419029 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GeO.inp b/tests/xTB/regtest-gfn0-m2/GeO.inp new file mode 100644 index 0000000000..61f1a6a176 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GeO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GeO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ge 8.00000000 8.00000000 7.17609007 + O 8.00000000 8.00000000 8.82390993 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/GeO2.inp b/tests/xTB/regtest-gfn0-m2/GeO2.inp new file mode 100644 index 0000000000..01bf7a9747 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/GeO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GeO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ge 8.50000000 8.50000000 8.50000000 + O 8.50000000 8.50000000 10.13813374 + O 8.50000000 8.50000000 6.86186626 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/H2.inp b/tests/xTB/regtest-gfn0-m2/H2.inp new file mode 100644 index 0000000000..8a5400d7b4 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/H2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + H 7.00000000 7.00000000 7.38360465 + H 7.00000000 7.00000000 6.61639535 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/H2CO3.inp b/tests/xTB/regtest-gfn0-m2/H2CO3.inp new file mode 100644 index 0000000000..dddef5988d --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/H2CO3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2CO3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 8.49999932 8.28582712 8.50000000 + O 8.49999925 9.50139500 8.50000000 + O 9.59490483 7.49860665 8.50000000 + O 7.40509483 7.49860500 8.50000000 + H 10.35539145 8.11473202 8.50000000 + H 6.64460855 8.11473043 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/H2O.inp b/tests/xTB/regtest-gfn0-m2/H2O.inp new file mode 100644 index 0000000000..1d0e779844 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/H2O.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + O 6.99999927 7.30615195 7.00000000 + H 7.75888482 6.69384876 7.00000000 + H 6.24111518 6.69384805 7.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/H2O2.inp b/tests/xTB/regtest-gfn0-m2/H2O2.inp new file mode 100644 index 0000000000..046c2f08ed --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/H2O2.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + O 8.22704490 7.43779879 7.75126135 + O 6.77295510 7.56220121 7.75126135 + H 8.46185864 8.24628531 7.24873865 + H 6.53814136 6.75371469 7.24873865 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/H2SO4.inp b/tests/xTB/regtest-gfn0-m2/H2SO4.inp new file mode 100644 index 0000000000..b71c7d4420 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/H2SO4.inp @@ -0,0 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2SO4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 8.49998570 8.50000130 8.70848447 + O 9.77239581 8.49999911 9.43746580 + O 7.22760419 8.49999910 9.43745854 + O 8.49999358 9.67923399 7.56253420 + O 8.49999357 7.32075585 7.56254398 + H 8.49999351 10.52889556 8.05627853 + H 8.49999351 6.47110444 8.05630306 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/H3PO4.inp b/tests/xTB/regtest-gfn0-m2/H3PO4.inp new file mode 100644 index 0000000000..402ce7dde2 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/H3PO4.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H3PO4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + P 7.96285062 8.49999998 8.11422991 + O 9.42203689 8.50000021 7.38885554 + O 7.23214096 9.76251190 7.38881498 + O 7.23214170 7.23748774 7.38881495 + O 7.96346389 8.50000001 9.61118505 + H 10.11089898 8.49999989 8.08154873 + H 6.88910106 10.36031503 8.08117309 + H 6.88910102 6.63968497 8.08117307 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HBr.inp b/tests/xTB/regtest-gfn0-m2/HBr.inp new file mode 100644 index 0000000000..c321a6494e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HBr.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HBr + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + H 7.50000000 7.50000000 6.78207919 + Br 7.50000000 7.50000000 8.21792081 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HCBr3.inp b/tests/xTB/regtest-gfn0-m2/HCBr3.inp new file mode 100644 index 0000000000..9984a41b03 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HCBr3.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HCBr3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 8.96701785 8.50000000 8.23261525 + H 8.96701785 8.50000000 9.33348420 + Br 9.90105356 6.88220270 7.66651580 + Br 9.90105356 10.11779730 7.66651580 + Br 7.09894644 8.50000000 7.66651580 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HCN.inp b/tests/xTB/regtest-gfn0-m2/HCN.inp new file mode 100644 index 0000000000..71e05d41f9 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HCN.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HCN + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + H 8.00000000 8.00000000 6.87291363 + C 8.00000000 8.00000000 7.95985808 + N 8.00000000 8.00000000 9.12708637 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HCP.inp b/tests/xTB/regtest-gfn0-m2/HCP.inp new file mode 100644 index 0000000000..a9d7b2f1ca --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HCP.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HCP + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + P 8.00000000 8.00000000 6.67598518 + H 8.00000000 8.00000000 9.32401482 + C 8.00000000 8.00000000 8.23259639 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HCl.inp b/tests/xTB/regtest-gfn0-m2/HCl.inp new file mode 100644 index 0000000000..18acf146ef --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HCl.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HCl + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Cl 7.50000000 7.50000000 6.85159555 + H 7.50000000 7.50000000 8.14840445 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HF.inp b/tests/xTB/regtest-gfn0-m2/HF.inp new file mode 100644 index 0000000000..fe0e209912 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + H 7.00000000 7.00000000 7.46643326 + F 7.00000000 7.00000000 6.53356674 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HNC.inp b/tests/xTB/regtest-gfn0-m2/HNC.inp new file mode 100644 index 0000000000..8f259312b6 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HNC.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HNC + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + H 8.00000000 8.00000000 6.90139407 + N 8.00000000 8.00000000 7.91411041 + C 8.00000000 8.00000000 9.09860593 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git 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HNO3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 7.45587789 7.87639850 8.00000000 + O 7.22305931 9.07132824 8.00000000 + O 8.84735180 7.52021744 8.00000000 + O 6.71418878 6.92867176 8.00000000 + H 9.28581122 8.40249119 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HSH.inp b/tests/xTB/regtest-gfn0-m2/HSH.inp new file mode 100644 index 0000000000..85ba494294 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HSH.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HSH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 7.49999292 7.97488698 7.50000000 + H 8.47530871 7.02511810 7.50000000 + H 6.52469129 7.02511302 7.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HSSH.inp b/tests/xTB/regtest-gfn0-m2/HSSH.inp new file mode 100644 index 0000000000..2790d785e9 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HSSH.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HSSH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 9.04882108 7.96008000 8.47819940 + S 6.95117892 8.03992000 8.47819940 + H 9.28551116 8.91219997 7.52180060 + H 6.71448884 7.08780003 7.52180060 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HfF.inp b/tests/xTB/regtest-gfn0-m2/HfF.inp new file mode 100644 index 0000000000..d66020e39c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HfF.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HfF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Hf 8.00000000 8.00000000 8.94229918 + F 8.00000000 8.00000000 7.05770082 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HfF3.inp b/tests/xTB/regtest-gfn0-m2/HfF3.inp new file mode 100644 index 0000000000..a8c88041cc --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HfF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HfF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Hf 8.98141133 8.50000000 8.50000000 + F 9.94423398 6.83234224 8.50000000 + F 9.94423398 10.16765776 8.50000000 + F 7.05576602 8.50000000 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HfO.inp b/tests/xTB/regtest-gfn0-m2/HfO.inp new file mode 100644 index 0000000000..1ae94dfa6f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HfO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HfO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Hf 8.00000000 8.00000000 7.12036813 + O 8.00000000 8.00000000 8.87963187 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HfO2.inp b/tests/xTB/regtest-gfn0-m2/HfO2.inp new file mode 100644 index 0000000000..1d934628cf --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HfO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HfO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Hf 8.00000000 8.00000000 8.54734166 + O 9.44063390 8.00000000 7.45265834 + O 6.55936610 8.00000000 7.45265834 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git 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new file mode 100644 index 0000000000..c1612a829c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HgF2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HgF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Hg 8.50000000 8.50000000 8.50000000 + F 8.50000000 8.50000000 6.54350737 + F 8.50000000 8.50000000 10.45649263 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/HgMe2.inp b/tests/xTB/regtest-gfn0-m2/HgMe2.inp new file mode 100644 index 0000000000..d2620186c7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/HgMe2.inp @@ -0,0 +1,49 @@ 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8.50000000 8.50000000 9.70917723 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/InCl3.inp b/tests/xTB/regtest-gfn0-m2/InCl3.inp new file mode 100644 index 0000000000..b32951b5a1 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/InCl3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT InCl3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + In 8.42084593 9.00000000 9.00000000 + Cl 7.26253780 11.00624854 9.00000000 + Cl 7.26253780 6.99375146 9.00000000 + Cl 10.73746220 9.00000000 9.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + 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XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + P 11.18417413 10.50000000 11.16940712 + K 12.55252240 8.12995128 9.83059288 + K 12.55252240 12.87004872 9.83059288 + K 8.44747760 10.50000000 9.83059288 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/KBr.inp b/tests/xTB/regtest-gfn0-m2/KBr.inp new file mode 100644 index 0000000000..7570107d09 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/KBr.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT KBr + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + K 9.00000000 9.00000000 7.54164718 + Br 9.00000000 9.00000000 10.45835282 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/KCl.inp b/tests/xTB/regtest-gfn0-m2/KCl.inp new file mode 100644 index 0000000000..a49bec0aec --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/KCl.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT KCl + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + K 9.00000000 9.00000000 7.62780588 + Cl 9.00000000 9.00000000 10.37219412 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/KF.inp b/tests/xTB/regtest-gfn0-m2/KF.inp new file mode 100644 index 0000000000..0c7e3ae7f0 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/KF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT KF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + K 8.50000000 8.50000000 7.37040770 + F 8.50000000 8.50000000 9.62959230 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/KH.inp b/tests/xTB/regtest-gfn0-m2/KH.inp new file mode 100644 index 0000000000..5f4fe97e53 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/KH.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT KH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + K 8.50000000 8.50000000 7.33447158 + H 8.50000000 8.50000000 9.66552842 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/KI.inp b/tests/xTB/regtest-gfn0-m2/KI.inp new file mode 100644 index 0000000000..c8e8ddf644 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/KI.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT KI + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + K 9.00000000 9.00000000 7.40879961 + I 9.00000000 9.00000000 10.59120039 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/Li2.inp b/tests/xTB/regtest-gfn0-m2/Li2.inp new file mode 100644 index 0000000000..1bbf5429e1 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/Li2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Li2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Li 8.50000000 8.50000000 9.89755430 + Li 8.50000000 8.50000000 7.10244570 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/Li2O.inp b/tests/xTB/regtest-gfn0-m2/Li2O.inp new file mode 100644 index 0000000000..26de67d89e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/Li2O.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Li2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + O 8.50000000 8.50000000 8.50000000 + Li 8.50000000 8.50000000 10.12926740 + Li 8.50000000 8.50000000 6.87073260 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/Li4C4H12.inp b/tests/xTB/regtest-gfn0-m2/Li4C4H12.inp new file mode 100644 index 0000000000..08742ea5d9 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/Li4C4H12.inp @@ -0,0 +1,60 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Li4C4H12 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Li 9.37159037 7.62841257 9.37159191 + Li 7.62841307 9.37159122 9.37158843 + Li 7.62841250 7.62841326 7.62841217 + Li 9.37159168 9.37159058 7.62841210 + C 7.21389088 7.21389215 9.78611138 + C 7.21389227 9.78611294 7.21389327 + C 9.78611950 7.21389986 7.21388572 + C 9.78611192 9.78611215 9.78611175 + H 6.51392055 6.51392094 9.25557096 + H 6.51391957 9.25557426 6.51392052 + H 10.48608201 6.51391644 7.74443592 + H 10.48608268 9.25557181 10.48608241 + H 10.48608515 7.74441790 6.51393182 + H 7.74443327 10.48608331 6.51391759 + H 7.74443189 6.51392090 10.48608221 + H 10.48608274 10.48608356 9.25557060 + H 9.25556958 6.51391937 6.51391952 + H 6.51392034 7.74443240 10.48608235 + H 9.25557164 10.48608308 10.48608202 + H 6.51391485 10.48607882 7.74444556 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/Li4Cl4.inp b/tests/xTB/regtest-gfn0-m2/Li4Cl4.inp new file mode 100644 index 0000000000..7aa0134d9c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/Li4Cl4.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Li4Cl4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Li 10.45223172 7.97312278 9.00000000 + Li 8.99999462 10.02687563 10.45224242 + Li 7.54774851 7.97312890 9.00000000 + Li 8.99999462 10.02687563 7.54775758 + Cl 10.82861655 10.29303791 9.00000000 + Cl 8.99999226 7.70695592 10.82861890 + Cl 7.17138345 10.29304408 9.00000000 + Cl 8.99999226 7.70695592 7.17138110 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/Li4H4.inp b/tests/xTB/regtest-gfn0-m2/Li4H4.inp new file mode 100644 index 0000000000..7a9e57c477 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/Li4H4.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Li4H4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Li 8.90002734 8.90002735 8.90002800 + Li 7.09997266 8.90002737 7.09997242 + Li 7.09997212 7.09997212 8.90002764 + Li 8.90002736 7.09997267 7.09997241 + H 7.01599581 8.98400396 8.98400411 + H 7.01599569 7.01599570 7.01599589 + H 8.98400399 7.01599581 8.98400411 + H 8.98400431 8.98400430 7.01599595 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/Li8.inp b/tests/xTB/regtest-gfn0-m2/Li8.inp new file mode 100644 index 0000000000..77002dbbba --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/Li8.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Li8 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Li 9.95063692 9.95064813 9.95055871 + Li 7.04935299 9.95068652 9.95059053 + Li 7.04930319 7.04931348 9.95063889 + Li 9.95069681 7.04933259 9.95061640 + Li 9.95058127 7.04944213 7.04936111 + Li 9.95054259 9.95055439 7.04940098 + Li 7.04945370 9.95057160 7.04938280 + Li 7.04941306 7.04946340 7.04937518 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/LiBH4.inp b/tests/xTB/regtest-gfn0-m2/LiBH4.inp new file mode 100644 index 0000000000..18c736fe92 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/LiBH4.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT LiBH4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + B 8.79162498 8.12744829 8.50000000 + H 8.79221568 6.91093922 8.50000000 + H 9.37492974 8.61437473 7.48958617 + H 9.37492974 8.61437473 9.51041383 + H 7.62507026 8.61380617 8.50000000 + Li 8.79176907 10.08906078 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/LiCl.inp b/tests/xTB/regtest-gfn0-m2/LiCl.inp new file mode 100644 index 0000000000..e4a7abfe6e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/LiCl.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT LiCl + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Li 8.00000000 8.00000000 6.97419294 + Cl 8.00000000 8.00000000 9.02580706 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/LiF.inp b/tests/xTB/regtest-gfn0-m2/LiF.inp new file mode 100644 index 0000000000..13d7b69768 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/LiF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT LiF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Li 7.50000000 7.50000000 6.71312864 + F 7.50000000 7.50000000 8.28687136 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/LiH.inp b/tests/xTB/regtest-gfn0-m2/LiH.inp new file mode 100644 index 0000000000..c982ae56a5 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/LiH.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT LiH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Li 7.50000000 7.50000000 8.31862534 + H 7.50000000 7.50000000 6.68137466 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/LiSLi.inp b/tests/xTB/regtest-gfn0-m2/LiSLi.inp new file mode 100644 index 0000000000..104e785571 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/LiSLi.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT LiSLi + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 9.00000000 9.00000000 9.00000000 + Li 9.00000000 9.00000000 11.08874839 + Li 9.00000000 9.00000000 6.91125161 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m2/TEST_FILES b/tests/xTB/regtest-gfn0-m2/TEST_FILES new file mode 100644 index 0000000000..349945e2da --- /dev/null +++ b/tests/xTB/regtest-gfn0-m2/TEST_FILES @@ -0,0 +1,77 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +F2.inp 1 1.0E-12 -7.632635018296773 +FeCO5.inp 1 1.0E-12 -30.213326638652077 +FeF2.inp 1 1.0E-12 -10.899827896937062 +FeF3.inp 1 1.0E-12 -14.932817719607101 +FeO.inp 1 1.0E-12 -6.353508317657325 +Ferrocen.inp 1 1.0E-12 -29.900969076718681 +GaCl.inp 1 1.0E-12 -5.511320847351819 +GaCl3.inp 1 1.0E-12 -14.197205639153097 +GaF.inp 1 1.0E-12 -5.104905001349492 +GaF2.inp 1 1.0E-12 -8.993759411767522 +GaH3.inp 1 1.0E-12 -2.972103901615085 +GaO.inp 1 1.0E-12 -4.420472481011521 +GeCl4.inp 1 1.0E-12 -19.306956895088959 +GeF3.inp 1 1.0E-12 -13.618052726368164 +GeF4.inp 1 1.0E-12 -17.550214700348132 +GeH4.inp 1 1.0E-12 -4.345057438603186 +GeO.inp 1 1.0E-12 -5.249916206138776 +GeO2.inp 1 1.0E-12 -8.469995746765491 +H2.inp 1 1.0E-12 -1.150083293486590 +H2CO3.inp 1 1.0E-12 -13.045134933122402 +H2O.inp 1 1.0E-12 -4.365738496210814 +H2O2.inp 1 1.0E-12 -7.564973739435472 +H2SO4.inp 1 1.0E-12 -17.370651084846095 +H3PO4.inp 1 1.0E-12 -17.164798711119467 +HBr.inp 1 1.0E-12 -4.210688743918375 +HCBr3.inp 1 1.0E-12 -13.601999381351217 +HCl.inp 1 1.0E-12 -4.842721012662643 +HCN.inp 1 1.0E-12 -5.576306014614847 +HCP.inp 1 1.0E-12 -5.004362845821571 +HF.inp 1 1.0E-12 -4.418713621374969 +HfF.inp 1 1.0E-12 -5.421926256871829 +HfF3.inp 1 1.0E-12 -13.587641428786021 +HfO.inp 1 1.0E-12 -4.808601008743395 +HfO2.inp 1 1.0E-12 -8.203605107535120 +Hg2Cl2.inp 1 1.0E-12 -10.416919578319199 +HgF2.inp 1 1.0E-12 -8.640637525218724 +HgMe2.inp 1 1.0E-12 -8.408637383247637 +HNC.inp 1 1.0E-12 -5.550915939973478 +HNO.inp 1 1.0E-12 -6.655468850008240 +HNO2.inp 1 1.0E-12 -9.952371504849605 +HNO3.inp 1 1.0E-12 -13.234623293551550 +HSH.inp 1 1.0E-12 -4.370927596288474 +HSSH.inp 1 1.0E-12 -7.628180053037110 +I2.inp 1 1.0E-12 -7.030125855363113 +ICl.inp 1 1.0E-12 -7.796551323055112 +IH.inp 1 1.0E-12 -4.068709463855878 +InCl.inp 1 1.0E-12 -5.623225027061940 +InCl3.inp 1 1.0E-12 -14.235003890202949 +InH.inp 1 1.0E-12 -1.868627939813016 +InH3.inp 1 1.0E-12 -2.987994042917570 +InO.inp 1 1.0E-12 -4.489317756184922 +IO4-.inp 1 1.0E-12 -17.972164769117065 +IrF6.inp 1 1.0E-12 -27.274661990720617 +K2S.inp 1 1.0E-12 -4.187998134167476 +K3P.inp 1 1.0E-12 -3.495781174892587 +KBr.inp 1 1.0E-12 -4.126324824362998 +KCl.inp 1 1.0E-12 -4.740300822791907 +KF.inp 1 1.0E-12 -4.358522443121305 +KH.inp 1 1.0E-12 -1.021189465005886 +KI.inp 1 1.0E-12 -3.988171030766765 +Li2.inp 1 1.0E-12 -0.681592290754265 +Li2O.inp 1 1.0E-12 -4.100563703282965 +Li4C4H12.inp 1 1.0E-12 -16.782303162625816 +Li4Cl4.inp 1 1.0E-12 -18.918265839208019 +Li4H4.inp 1 1.0E-12 -4.261695093669868 +Li8.inp 1 1.0E-12 -3.347607550012505 +LiBH4.inp 1 1.0E-12 -4.039030652083176 +LiCl.inp 1 1.0E-12 -4.723988960421055 +LiF.inp 1 1.0E-12 -4.384140976697984 +LiH.inp 1 1.0E-12 -0.994017914517043 +LiSLi.inp 1 1.0E-12 -4.152473589435155 +#EOF diff --git a/tests/xTB/regtest-gfn0-m3/Mg4.inp b/tests/xTB/regtest-gfn0-m3/Mg4.inp new file mode 100644 index 0000000000..717aa0671a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/Mg4.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Mg4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mg 9.13513298 6.86486702 9.13513298 + Mg 6.86486702 9.13513298 9.13513298 + Mg 6.86486702 6.86486702 6.86486702 + Mg 9.13513298 9.13513298 6.86486702 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MgCl2.inp b/tests/xTB/regtest-gfn0-m3/MgCl2.inp new file mode 100644 index 0000000000..f86c290cbb --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MgCl2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MgCl2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mg 9.00000000 9.00000000 9.00000000 + Cl 9.00000000 9.00000000 11.19197585 + Cl 9.00000000 9.00000000 6.80802415 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MgF.inp b/tests/xTB/regtest-gfn0-m3/MgF.inp new file mode 100644 index 0000000000..f4a81452d3 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MgF.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MgF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mg 7.50000000 7.50000000 6.61142970 + F 7.50000000 7.50000000 8.38857030 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MgF2.inp b/tests/xTB/regtest-gfn0-m3/MgF2.inp new file mode 100644 index 0000000000..b2f2be9146 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MgF2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MgF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mg 8.50000000 8.50000000 8.50000000 + F 8.50000000 8.50000000 10.25813535 + F 8.50000000 8.50000000 6.74186465 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MgH2.inp b/tests/xTB/regtest-gfn0-m3/MgH2.inp new file mode 100644 index 0000000000..69c6d8a9da --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MgH2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MgH2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mg 8.00000000 8.00000000 8.00000000 + H 8.00000000 8.00000000 9.71007372 + H 8.00000000 8.00000000 6.28992628 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MnF2.inp b/tests/xTB/regtest-gfn0-m3/MnF2.inp new file mode 100644 index 0000000000..817ac515f4 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MnF2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MnF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mn 8.50000000 8.50000000 8.50000000 + F 8.50000000 8.50000000 10.27891343 + F 8.50000000 8.50000000 6.72108657 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MnO.inp b/tests/xTB/regtest-gfn0-m3/MnO.inp new file mode 100644 index 0000000000..9cc18fb767 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MnO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MnO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mn 7.50000000 7.50000000 6.69530157 + O 7.50000000 7.50000000 8.30469843 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MnO2.inp b/tests/xTB/regtest-gfn0-m3/MnO2.inp new file mode 100644 index 0000000000..88b9d6be4a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MnO2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MnO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mn 8.00000000 8.00000000 8.36255395 + O 9.41181933 8.00000000 7.63744605 + O 6.58818067 8.00000000 7.63744605 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MnO3F.inp b/tests/xTB/regtest-gfn0-m3/MnO3F.inp new file mode 100644 index 0000000000..142e93fbc2 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MnO3F.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MnO3F + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mn 8.37233368 8.00000000 7.39619809 + F 8.37233368 8.00000000 9.11062663 + O 9.11700104 6.71019830 6.88937337 + O 9.11700104 9.28980170 6.88937337 + O 6.88299896 8.00000000 6.88937337 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MnO4-.inp b/tests/xTB/regtest-gfn0-m3/MnO4-.inp new file mode 100644 index 0000000000..2142302665 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MnO4-.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MnO4- + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE -1 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mn 7.50000000 7.50000000 7.50000000 + O 8.43102670 6.56897330 8.43102670 + O 6.56897330 8.43102670 8.43102670 + O 6.56897330 6.56897330 6.56897330 + O 8.43102670 8.43102670 6.56897330 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MnS.inp b/tests/xTB/regtest-gfn0-m3/MnS.inp new file mode 100644 index 0000000000..ecb9c870cd --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MnS.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MnS + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mn 8.00000000 8.00000000 6.98070037 + S 8.00000000 8.00000000 9.01929963 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MoCO6.inp b/tests/xTB/regtest-gfn0-m3/MoCO6.inp new file mode 100644 index 0000000000..1c92d4e0a9 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MoCO6.inp @@ -0,0 +1,53 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MoCO6 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mo 10.00000000 10.00000000 10.00000000 + C 10.00000000 12.06535565 10.00000000 + C 10.00000000 10.00000000 12.06535565 + C 12.06535565 10.00000000 10.00000000 + C 10.00000000 10.00000000 7.93464435 + C 7.93464435 10.00000000 10.00000000 + C 10.00000000 7.93464435 10.00000000 + O 10.00000000 13.22272182 10.00000000 + O 10.00000000 10.00000000 13.22272182 + O 13.22272182 10.00000000 10.00000000 + O 10.00000000 10.00000000 6.77727818 + O 6.77727818 10.00000000 10.00000000 + O 10.00000000 6.77727818 10.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MoF3.inp b/tests/xTB/regtest-gfn0-m3/MoF3.inp new file mode 100644 index 0000000000..5079ec7ed9 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MoF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MoF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mo 8.97000957 8.50000000 8.49943670 + F 9.91002871 6.87183909 8.50056330 + F 9.91002871 10.12816091 8.50056330 + F 7.08997129 8.50000000 8.50056330 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MoH.inp b/tests/xTB/regtest-gfn0-m3/MoH.inp new file mode 100644 index 0000000000..d02694dd96 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MoH.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MoH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mo 7.50000000 7.50000000 6.64250813 + H 7.50000000 7.50000000 8.35749187 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MoO2.inp b/tests/xTB/regtest-gfn0-m3/MoO2.inp new file mode 100644 index 0000000000..9f348bf88d --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MoO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MoO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mo 8.00000000 8.00000000 8.47756544 + O 9.43106704 8.00000000 7.52243456 + O 6.56893296 8.00000000 7.52243456 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/MoO3.inp b/tests/xTB/regtest-gfn0-m3/MoO3.inp new file mode 100644 index 0000000000..1cf272cb22 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/MoO3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT MoO3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Mo 7.59521921 8.00000000 7.69132379 + O 6.78565762 9.40220180 8.30867621 + O 6.78565762 6.59779820 8.30867621 + O 9.21434238 8.00000000 8.30867621 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/N2.inp b/tests/xTB/regtest-gfn0-m3/N2.inp new file mode 100644 index 0000000000..0a119937d1 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/N2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 7.50000000 7.50000000 6.94394602 + N 7.50000000 7.50000000 8.05605398 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/N2H2.inp b/tests/xTB/regtest-gfn0-m3/N2H2.inp new file mode 100644 index 0000000000..d64f2abe17 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/N2H2.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2H2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 6.87727333 7.98889648 7.50000000 + N 8.12261080 7.98894925 7.50000000 + H 6.46522307 7.01105075 7.50000000 + H 8.53477693 7.01114598 7.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/N2H4.inp b/tests/xTB/regtest-gfn0-m3/N2H4.inp new file mode 100644 index 0000000000..982851fa11 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/N2H4.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2H4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 8.21069210 7.56079046 7.85134190 + N 6.78930790 7.43920954 7.85134190 + H 8.59052829 7.82321375 6.92681216 + H 6.40947171 7.17678625 6.92681216 + H 8.60464356 6.63743702 8.07318784 + H 6.39535644 8.36256298 8.07318784 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/N4.inp b/tests/xTB/regtest-gfn0-m3/N4.inp new file mode 100644 index 0000000000..27aba10cae --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/N4.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 8.01516705 8.01516709 8.01515759 + N 6.98486037 8.01512763 6.98485058 + N 6.98483295 6.98483291 8.01514562 + N 8.01513594 6.98485211 6.98484241 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NF3.inp b/tests/xTB/regtest-gfn0-m3/NF3.inp new file mode 100644 index 0000000000..51805b6859 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NF3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 7.68742541 8.30624127 8.00000000 + F 8.93721751 7.69375873 8.00000000 + F 7.06278249 7.69464451 9.08164665 + F 7.06278249 7.69464451 6.91835335 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NH3.inp b/tests/xTB/regtest-gfn0-m3/NH3.inp new file mode 100644 index 0000000000..34fa8a145f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NH3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 7.26521099 7.71316860 7.50000000 + H 8.20430360 7.28683140 7.50000000 + H 6.79569640 7.28688396 8.31335641 + H 6.79569640 7.28688396 6.68664359 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NH4F.inp b/tests/xTB/regtest-gfn0-m3/NH4F.inp new file mode 100644 index 0000000000..d6edb4fb8e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NH4F.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NH4F + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 7.76263487 9.12990251 8.00000000 + H 8.71367899 9.52324697 8.00000000 + H 7.28632101 9.52139773 8.82413599 + H 7.28632101 9.52139773 7.17586401 + H 7.76326024 7.44479001 8.00000000 + F 7.76247248 6.47675303 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/Na2O.inp b/tests/xTB/regtest-gfn0-m3/Na2O.inp new file mode 100644 index 0000000000..94310fffdc --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/Na2O.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Na2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + O 9.50000000 9.50000000 9.49949998 + Na 11.49296980 9.50000000 9.50050002 + Na 7.50703020 9.50000000 9.50050002 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/Na2S.inp b/tests/xTB/regtest-gfn0-m3/Na2S.inp new file mode 100644 index 0000000000..a047ebb6f5 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/Na2S.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Na2S + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 10.00000000 10.00000000 10.00000000 + Na 10.00000000 10.00000000 7.59401767 + Na 10.00000000 10.00000000 12.40598233 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/Na3N.inp b/tests/xTB/regtest-gfn0-m3/Na3N.inp new file mode 100644 index 0000000000..6a8121d4a0 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/Na3N.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Na3N + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + N 8.98510347 9.50000000 9.84871654 + Na 7.95531041 11.28365391 9.15128346 + Na 7.95531041 7.71634609 9.15128346 + Na 11.04468959 9.50000000 9.15128346 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/Na3P.inp b/tests/xTB/regtest-gfn0-m3/Na3P.inp new file mode 100644 index 0000000000..cbf52fbf44 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/Na3P.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Na3P + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + P 9.92430477 9.66564752 10.15740199 + Na 10.72704626 7.55607322 8.84259801 + Na 11.31922931 11.44392678 8.84515972 + Na 7.68077069 10.01658034 8.85258042 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NaCl.inp b/tests/xTB/regtest-gfn0-m3/NaCl.inp new file mode 100644 index 0000000000..a5fb0fa123 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NaCl.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NaCl + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Na 8.50000000 8.50000000 7.31927044 + Cl 8.50000000 8.50000000 9.68072956 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NaF.inp b/tests/xTB/regtest-gfn0-m3/NaF.inp new file mode 100644 index 0000000000..e8d10edabf --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NaF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NaF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Na 8.00000000 8.00000000 7.03876048 + F 8.00000000 8.00000000 8.96123952 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NaH.inp b/tests/xTB/regtest-gfn0-m3/NaH.inp new file mode 100644 index 0000000000..29c908d149 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NaH.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NaH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Na 8.00000000 8.00000000 7.05054862 + H 8.00000000 8.00000000 8.94945138 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NbF3.inp b/tests/xTB/regtest-gfn0-m3/NbF3.inp new file mode 100644 index 0000000000..f202e0ec29 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NbF3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NbF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Nb 8.03399732 8.50000000 8.50000000 + F 7.10199197 10.11428062 8.50000000 + F 7.10199197 6.88571938 8.50000000 + F 9.89800803 8.50000000 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NbO.inp b/tests/xTB/regtest-gfn0-m3/NbO.inp new file mode 100644 index 0000000000..822a3b896a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NbO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NbO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Nb 7.50000000 7.50000000 8.35635642 + O 7.50000000 7.50000000 6.64364358 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NbO2.inp b/tests/xTB/regtest-gfn0-m3/NbO2.inp new file mode 100644 index 0000000000..b2a0814aca --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NbO2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NbO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Nb 8.00000000 8.00000000 8.53615074 + O 9.36911438 8.00000000 7.46384926 + O 6.63088562 8.00000000 7.46384926 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NbO2F.inp b/tests/xTB/regtest-gfn0-m3/NbO2F.inp new file mode 100644 index 0000000000..8610c07e11 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NbO2F.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NbO2F + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Nb 7.98540752 8.42131899 7.60613417 + O 9.38776347 7.97096349 6.67253035 + O 6.61223653 7.88669254 6.67533439 + F 8.01148752 7.57868101 9.32746965 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NiCO4.inp b/tests/xTB/regtest-gfn0-m3/NiCO4.inp new file mode 100644 index 0000000000..6fe00300a2 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NiCO4.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NiCO4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ni 8.50000000 8.50000000 8.50000000 + C 9.54949800 7.45050200 9.54949800 + C 7.45050200 9.54949800 9.54949800 + C 7.45050200 7.45050200 7.45050200 + C 9.54949800 9.54949800 7.45050200 + O 10.21598228 6.78401772 10.21598228 + O 6.78401772 10.21598228 10.21598228 + O 6.78401772 6.78401772 6.78401772 + O 10.21598228 10.21598228 6.78401772 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NiCl2.inp b/tests/xTB/regtest-gfn0-m3/NiCl2.inp new file mode 100644 index 0000000000..6eba4b0c6f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NiCl2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NiCl2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 3 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 2 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ni 9.00000000 9.00000000 9.00092111 + Cl 6.90091203 9.00000000 8.99907889 + Cl 11.09908797 9.00000000 8.99907889 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NiF2.inp b/tests/xTB/regtest-gfn0-m3/NiF2.inp new file mode 100644 index 0000000000..85230252f8 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NiF2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NiF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 3 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 2 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ni 8.50000000 8.50000000 8.50000000 + F 8.50000000 8.50000000 6.77168626 + F 8.50000000 8.50000000 10.22831374 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NiF3.inp b/tests/xTB/regtest-gfn0-m3/NiF3.inp new file mode 100644 index 0000000000..5c21b9beaa --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NiF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NiF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ni 7.55985218 8.00000000 8.00053731 + F 6.67955654 9.52471677 7.99946269 + F 6.67955654 6.47528323 7.99946269 + F 9.32044346 8.00000000 7.99946269 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NiO.inp b/tests/xTB/regtest-gfn0-m3/NiO.inp new file mode 100644 index 0000000000..ff1095e207 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NiO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NiO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 3 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 2 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ni 7.50000000 7.50000000 6.69697838 + O 7.50000000 7.50000000 8.30302162 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/NiS.inp b/tests/xTB/regtest-gfn0-m3/NiS.inp new file mode 100644 index 0000000000..059c47aa92 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/NiS.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NiS + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 3 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 2 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ni 8.00000000 8.00000000 7.01741574 + S 8.00000000 8.00000000 8.98258426 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/OF2.inp b/tests/xTB/regtest-gfn0-m3/OF2.inp new file mode 100644 index 0000000000..cae41b09c8 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/OF2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT OF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + O 8.00000000 8.00000000 8.43246925 + F 6.87477850 8.00000000 7.56753075 + F 9.12522150 8.00000000 7.56753075 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/OsCO5.inp b/tests/xTB/regtest-gfn0-m3/OsCO5.inp new file mode 100644 index 0000000000..506a838979 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/OsCO5.inp @@ -0,0 +1,51 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT OsCO5 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Os 10.78307440 10.00000000 10.00000000 + C 11.76864428 8.29294290 10.00000000 + C 11.76864428 11.70705710 10.00000000 + C 8.81193465 10.00000000 10.00000000 + C 10.78307440 10.00000000 11.98360861 + C 10.78307440 10.00000000 8.01639139 + O 12.34922321 7.28735070 10.00000000 + O 12.34922321 12.71264930 10.00000000 + O 7.65077679 10.00000000 10.00000000 + O 10.78307440 10.00000000 13.13892255 + O 10.78307440 10.00000000 6.86107745 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/OsO2.inp b/tests/xTB/regtest-gfn0-m3/OsO2.inp new file mode 100644 index 0000000000..abd7af4f9a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/OsO2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT OsO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 3 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 2 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Os 8.50000000 8.50000000 8.14225303 + O 10.06813393 8.50000000 8.85774697 + O 6.93186607 8.50000000 8.85774697 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/OsO3.inp b/tests/xTB/regtest-gfn0-m3/OsO3.inp new file mode 100644 index 0000000000..40175ae31d --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/OsO3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT OsO3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Os 8.93174819 8.50000000 8.50000000 + O 9.79524457 7.00438040 8.50000000 + O 9.79524457 9.99561960 8.50000000 + O 7.20475543 8.50000000 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/OsO4.inp b/tests/xTB/regtest-gfn0-m3/OsO4.inp new file mode 100644 index 0000000000..4964957e99 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/OsO4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT OsO4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Os 8.00000000 8.00000000 8.00000000 + O 9.00561138 6.99438862 9.00561138 + O 6.99438862 9.00561138 9.00561138 + O 6.99438862 6.99438862 6.99438862 + O 9.00561138 9.00561138 6.99438862 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/OsOF5.inp b/tests/xTB/regtest-gfn0-m3/OsOF5.inp new file mode 100644 index 0000000000..afd8d30747 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/OsOF5.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT OsOF5 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Os 8.50000000 8.50000000 8.59845025 + O 8.50000000 8.50000000 10.31921044 + F 8.50000000 8.50000000 6.68078956 + F 7.15837480 9.84162520 8.43632659 + F 7.15837480 7.15837480 8.43632659 + F 9.84162520 7.15837480 8.43632659 + F 9.84162520 9.84162520 8.43632659 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/P2.inp b/tests/xTB/regtest-gfn0-m3/P2.inp new file mode 100644 index 0000000000..6bf695b024 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/P2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT P2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + P 8.00000000 8.00000000 8.95801625 + P 8.00000000 8.00000000 7.04198375 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PF3.inp b/tests/xTB/regtest-gfn0-m3/PF3.inp new file mode 100644 index 0000000000..a79dd009bd --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PF3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + P 7.64970282 8.00000673 7.59863750 + F 9.05493061 8.00000668 8.40136250 + F 6.94507415 9.21694566 8.39874280 + F 6.94506939 6.78305434 8.39874266 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PF5.inp b/tests/xTB/regtest-gfn0-m3/PF5.inp new file mode 100644 index 0000000000..1a8ba9c202 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PF5.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PF5 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + P 8.10291221 8.50000267 8.50000000 + F 8.10302776 6.88703714 8.50000000 + F 8.10302803 10.11296286 8.50000000 + F 9.69446558 8.49999843 8.50000000 + F 7.30553442 8.49999863 9.87761381 + F 7.30553442 8.49999863 7.12238619 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PH3.inp b/tests/xTB/regtest-gfn0-m3/PH3.inp new file mode 100644 index 0000000000..028e1d896b --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PH3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + P 7.20031528 7.50000445 7.10032003 + H 8.39952207 7.50000470 7.89967997 + H 6.60047793 8.53875891 7.89927402 + H 6.60048296 6.46124109 7.89926424 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PLi3.inp b/tests/xTB/regtest-gfn0-m3/PLi3.inp new file mode 100644 index 0000000000..d85edec20a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PLi3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PLi3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + P 8.04064370 9.19276887 8.50000000 + Li 9.87721145 7.80723113 8.50000000 + Li 7.12278855 7.80871424 10.09105640 + Li 7.12278855 7.80871424 6.90894360 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PbF3.inp b/tests/xTB/regtest-gfn0-m3/PbF3.inp new file mode 100644 index 0000000000..7e98296d86 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PbF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PbF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Pb 8.02893639 8.50000000 8.88922684 + F 7.08680917 10.13181222 8.11077316 + F 7.08680917 6.86818778 8.11077316 + F 9.91319083 8.50000000 8.11077316 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PbH4.inp b/tests/xTB/regtest-gfn0-m3/PbH4.inp new file mode 100644 index 0000000000..e1452027d9 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PbH4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PbH4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Pb 7.50000000 7.50000000 7.50000000 + H 8.51232421 6.48767579 8.51232421 + H 6.48767579 8.51232421 8.51232421 + H 6.48767579 6.48767579 6.48767579 + H 8.51232421 8.51232421 6.48767579 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PbO.inp b/tests/xTB/regtest-gfn0-m3/PbO.inp new file mode 100644 index 0000000000..386b158af7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PbO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PbO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Pb 8.00000000 8.00000000 7.04348966 + O 8.00000000 8.00000000 8.95651034 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PbO2.inp b/tests/xTB/regtest-gfn0-m3/PbO2.inp new file mode 100644 index 0000000000..c64b62b00d --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PbO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PbO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Pb 8.50000000 8.50000000 8.50000000 + O 8.50000000 8.50000000 10.41222346 + O 8.50000000 8.50000000 6.58777654 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PdCO4.inp b/tests/xTB/regtest-gfn0-m3/PdCO4.inp new file mode 100644 index 0000000000..956661115a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PdCO4.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PdCO4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Pd 8.50000891 8.50000884 8.49998999 + C 9.65546924 9.65546949 9.65546429 + C 7.34454457 7.34454711 9.65545542 + C 9.65547039 7.34453561 7.34452901 + C 7.34453521 9.65547023 7.34452942 + O 10.32071446 10.32071478 10.32072264 + O 6.67929361 6.67930820 10.32072435 + O 10.32072377 6.67927615 6.67927565 + O 6.67927623 10.32072385 6.67927590 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PdF.inp b/tests/xTB/regtest-gfn0-m3/PdF.inp new file mode 100644 index 0000000000..42cd18f1f7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PdF.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PdF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Pd 8.00000000 8.00000000 7.03641793 + F 8.00000000 8.00000000 8.96358207 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PdO2.inp b/tests/xTB/regtest-gfn0-m3/PdO2.inp new file mode 100644 index 0000000000..45dfd9ffc9 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PdO2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PdO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 5 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 4 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Pd 8.50000000 8.50000000 8.50146363 + O 6.61455762 8.50000000 8.49853637 + O 10.38544238 8.50000000 8.49853637 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PtCO4.inp b/tests/xTB/regtest-gfn0-m3/PtCO4.inp new file mode 100644 index 0000000000..574e66dabe --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PtCO4.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PtCO4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Pt 8.50000000 8.50000000 8.50000000 + C 9.64947611 7.35052389 9.64947611 + C 7.35052389 9.64947611 9.64947611 + C 7.35052389 7.35052389 7.35052389 + C 9.64947611 9.64947611 7.35052389 + O 10.31611985 6.68388015 10.31611985 + O 6.68388015 10.31611985 10.31611985 + O 6.68388015 6.68388015 6.68388015 + O 10.31611985 10.31611985 6.68388015 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PtO.inp b/tests/xTB/regtest-gfn0-m3/PtO.inp new file mode 100644 index 0000000000..2538831332 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PtO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PtO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 3 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 2 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Pt 8.00000000 8.00000000 7.11590822 + O 8.00000000 8.00000000 8.88409178 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/PtO2.inp b/tests/xTB/regtest-gfn0-m3/PtO2.inp new file mode 100644 index 0000000000..014218f513 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/PtO2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT PtO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 3 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 2 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Pt 8.50000000 8.50000000 8.50000000 + O 8.50000000 8.50000000 6.75969703 + O 8.50000000 8.50000000 10.24030297 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RbF.inp b/tests/xTB/regtest-gfn0-m3/RbF.inp new file mode 100644 index 0000000000..950776de1f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RbF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RbF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + F 8.50000000 8.50000000 7.28456203 + Rb 8.50000000 8.50000000 9.71543797 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RbH.inp b/tests/xTB/regtest-gfn0-m3/RbH.inp new file mode 100644 index 0000000000..ada3631ee7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RbH.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RbH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Rb 8.50000000 8.50000000 7.26312758 + H 8.50000000 8.50000000 9.73687242 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RbO.inp b/tests/xTB/regtest-gfn0-m3/RbO.inp new file mode 100644 index 0000000000..c99211bf45 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RbO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RbO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + O 9.00000000 9.00000000 7.69697799 + Rb 9.00000000 9.00000000 10.30302201 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/ReH.inp b/tests/xTB/regtest-gfn0-m3/ReH.inp new file mode 100644 index 0000000000..203df9dee3 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/ReH.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ReH + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 5 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 4 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Re 7.50000000 7.50000000 6.67166606 + H 7.50000000 7.50000000 8.32833394 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/ReO.inp b/tests/xTB/regtest-gfn0-m3/ReO.inp new file mode 100644 index 0000000000..2ff84c668d --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/ReO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ReO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Re 7.50000000 7.50000000 6.61169965 + O 7.50000000 7.50000000 8.38830035 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/ReO2.inp b/tests/xTB/regtest-gfn0-m3/ReO2.inp new file mode 100644 index 0000000000..d949b9d08a --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/ReO2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ReO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Re 8.50000000 8.50000000 8.50000000 + O 8.50000000 8.50000000 6.71901640 + O 8.50000000 8.50000000 10.28098360 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/ReO3.inp b/tests/xTB/regtest-gfn0-m3/ReO3.inp new file mode 100644 index 0000000000..36bd5ae92c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/ReO3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ReO3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Re 8.06359968 8.50000000 8.50000000 + O 7.19079905 10.01173504 8.50000000 + O 7.19079905 6.98826496 8.50000000 + O 9.80920095 8.50000000 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/ReO3F.inp b/tests/xTB/regtest-gfn0-m3/ReO3F.inp new file mode 100644 index 0000000000..24f97ff86e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/ReO3F.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ReO3F + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Re 7.59610245 8.00000000 7.36811857 + F 7.59610245 8.00000000 9.25235667 + O 6.78830734 9.39914217 6.74764333 + O 6.78830734 6.60085783 6.74764333 + O 9.21169266 8.00000000 6.74764333 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RhF.inp b/tests/xTB/regtest-gfn0-m3/RhF.inp new file mode 100644 index 0000000000..63965763fe --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RhF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RhF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Rh 7.50000000 7.50000000 6.54587531 + F 7.50000000 7.50000000 8.45412469 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RhF4.inp b/tests/xTB/regtest-gfn0-m3/RhF4.inp new file mode 100644 index 0000000000..e19d8257f4 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RhF4.inp @@ -0,0 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RhF4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Rh 8.00000000 8.00000000 8.00000000 + F 9.11706813 6.88293187 9.11706813 + F 6.88293187 9.11706813 9.11706813 + F 6.88293187 6.88293187 6.88293187 + F 9.11706813 9.11706813 6.88293187 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RhF6.inp b/tests/xTB/regtest-gfn0-m3/RhF6.inp new file mode 100644 index 0000000000..6c063e93ea --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RhF6.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RhF6 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Rh 8.50000000 8.50000000 8.50000000 + F 9.82982145 7.17017855 8.50000000 + F 9.82982145 9.82982145 8.50000000 + F 7.17017855 9.82982145 8.50000000 + F 7.17017855 7.17017855 8.50000000 + F 8.50000000 8.50000000 10.38066131 + F 8.50000000 8.50000000 6.61933869 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RhO.inp b/tests/xTB/regtest-gfn0-m3/RhO.inp new file mode 100644 index 0000000000..076e1269f3 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RhO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RhO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Rh 7.50000000 7.50000000 6.63505933 + O 7.50000000 7.50000000 8.36494067 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RuCO5.inp b/tests/xTB/regtest-gfn0-m3/RuCO5.inp new file mode 100644 index 0000000000..736ed97ef8 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RuCO5.inp @@ -0,0 +1,51 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RuCO5 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ru 10.77799499 10.00000000 10.00000000 + C 11.75422117 8.30912666 10.00000000 + C 11.75422117 11.69087334 10.00000000 + C 8.82554263 10.00000000 10.00000000 + C 10.77799499 10.00000000 11.95332831 + C 10.77799499 10.00000000 8.04667169 + O 12.33398496 7.30494631 10.00000000 + O 12.33398496 12.69505369 10.00000000 + O 7.66601504 10.00000000 10.00000000 + O 10.77799499 10.00000000 13.10827737 + O 10.77799499 10.00000000 6.89172263 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RuF.inp b/tests/xTB/regtest-gfn0-m3/RuF.inp new file mode 100644 index 0000000000..9b6958def3 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RuF.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RuF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ru 7.50000000 7.50000000 6.54981114 + F 7.50000000 7.50000000 8.45018886 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RuO.inp b/tests/xTB/regtest-gfn0-m3/RuO.inp new file mode 100644 index 0000000000..73f3ba4258 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RuO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RuO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 3 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 2 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ru 7.50000000 7.50000000 6.63547827 + O 7.50000000 7.50000000 8.36452173 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RuO2.inp b/tests/xTB/regtest-gfn0-m3/RuO2.inp new file mode 100644 index 0000000000..fd19cb36cc --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RuO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RuO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ru 8.50000000 8.50000000 8.50000000 + O 8.50000000 8.50000000 10.20890819 + O 8.50000000 8.50000000 6.79109181 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/RuO4.inp b/tests/xTB/regtest-gfn0-m3/RuO4.inp new file mode 100644 index 0000000000..3e288ecea5 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/RuO4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT RuO4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ru 7.99997067 7.99998729 8.00002482 + O 8.99030863 8.99035806 8.99035738 + O 7.00967727 7.00972561 8.99032133 + O 8.99035593 7.00964194 7.00964262 + O 7.00964407 8.99035520 7.00969396 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m3/TEST_FILES b/tests/xTB/regtest-gfn0-m3/TEST_FILES new file mode 100644 index 0000000000..273c11a66d --- /dev/null +++ b/tests/xTB/regtest-gfn0-m3/TEST_FILES @@ -0,0 +1,84 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +Mg4.inp 1 1.0E-12 -2.715983903371630 +MgCl2.inp 1 1.0E-12 -9.392185994748402 +MgF.inp 1 1.0E-12 -4.613693406387473 +MgF2.inp 1 1.0E-12 -8.645705674954456 +MgH2.inp 1 1.0E-12 -1.912928206610772 +MnF2.inp 1 1.0E-12 -10.559413794220760 +MnO.inp 1 1.0E-12 -5.860765650917407 +MnO2.inp 1 1.0E-12 -9.256742514357008 +MnO3F.inp 1 1.0E-12 -16.684359109073359 +MnO4-.inp 1 1.0E-12 -17.541958270265017 +MnS.inp 1 1.0E-12 -5.927588246043929 +MoCO6.inp 1 1.0E-12 -34.629845940884962 +MoF3.inp 1 1.0E-12 -13.936673543174331 +MoH.inp 1 1.0E-12 -2.594110357241473 +MoO2.inp 1 1.0E-12 -8.770567595280022 +MoO3.inp 1 1.0E-12 -12.152826534084852 +N2.inp 1 1.0E-12 -5.781576296367112 +N2H2.inp 1 1.0E-12 -6.878742351560811 +N2H4.inp 1 1.0E-12 -8.019588616765336 +N4.inp 1 1.0E-12 -11.529785733897636 +Na2O.inp 1 1.0E-12 -4.168355280524692 +Na2S.inp 1 1.0E-12 -4.200485930802139 +Na3N.inp 1 1.0E-12 -4.296003567327149 +Na3P.inp 1 1.0E-12 -3.615997302175753 +NaCl.inp 1 1.0E-12 -4.748895884594690 +NaF.inp 1 1.0E-12 -4.410575605754765 +NaH.inp 1 1.0E-12 -1.020505636707076 +NbF3.inp 1 1.0E-12 -13.479454139569158 +NbO.inp 1 1.0E-12 -5.016625981292933 +NbO2.inp 1 1.0E-12 -8.318356431245570 +NbO2F.inp 1 1.0E-12 -12.243061430797399 +NF3.inp 1 1.0E-12 -14.421652239175494 +NH3.inp 1 1.0E-12 -4.573559476694063 +NH4F.inp 1 1.0E-12 -9.002414998136798 +NiCl2.inp 1 1.0E-12 -12.544099842750974 +NiCO4.inp 1 1.0E-12 -25.457273093865908 +NiF2.inp 1 1.0E-12 -11.724393061209515 +NiF3.inp 1 1.0E-12 -15.646153603900787 +NiO.inp 1 1.0E-12 -7.111157404180458 +NiS.inp 1 1.0E-12 -7.175456345814278 +OF2.inp 1 1.0E-12 -10.879327019832553 +OsCO5.inp 1 1.0E-12 -30.079863056563614 +OsO2.inp 1 1.0E-12 -9.598556425249855 +OsO3.inp 1 1.0E-12 -12.962063948352650 +OsO4.inp 1 1.0E-12 -16.318984186922766 +OsOF5.inp 1 1.0E-12 -26.049809112886102 +P2.inp 1 1.0E-12 -4.742227328251882 +PbF3.inp 1 1.0E-12 -13.992700265546024 +PbH4.inp 1 1.0E-12 -4.711782629392657 +PbO.inp 1 1.0E-12 -5.619868993604364 +PbO2.inp 1 1.0E-12 -8.790351770144882 +PdCO4.inp 1 1.0E-12 -25.570814216682621 +PdF.inp 1 1.0E-12 -7.938379429164053 +PdO2.inp 1 1.0E-12 -10.445456561450467 +PF3.inp 1 1.0E-12 -14.045682509417112 +PF5.inp 1 1.0E-12 -21.838587721637325 +PH3.inp 1 1.0E-12 -4.100332253636672 +PLi3.inp 1 1.0E-12 -3.486077000094348 +PtCO4.inp 1 1.0E-12 -25.716827953441189 +PtO.inp 1 1.0E-12 -7.355280342220636 +PtO2.inp 1 1.0E-12 -10.644840822373022 +RbF.inp 1 1.0E-12 -4.351287738094973 +RbH.inp 1 1.0E-12 -1.004375511190642 +RbO.inp 1 1.0E-12 -3.628295805875767 +ReH.inp 1 1.0E-12 -3.282312805590727 +ReO.inp 1 1.0E-12 -6.026263144799509 +ReO2.inp 1 1.0E-12 -9.393111543649690 +ReO3.inp 1 1.0E-12 -12.733873154560291 +ReO3F.inp 1 1.0E-12 -16.772911735593585 +RhF.inp 1 1.0E-12 -7.650334799330444 +RhF4.inp 1 1.0E-12 -19.369671134821047 +RhF6.inp 1 1.0E-12 -27.251851376734006 +RhO.inp 1 1.0E-12 -6.979141995875756 +RuCO5.inp 1 1.0E-12 -30.298110757288910 +RuF.inp 1 1.0E-12 -7.062978906545463 +RuO.inp 1 1.0E-12 -6.424292147117609 +RuO2.inp 1 1.0E-12 -9.841781632387525 +RuO4.inp 1 1.0E-12 -16.446584021379888 +#EOF diff --git a/tests/xTB/regtest-gfn0-m4/S2.inp b/tests/xTB/regtest-gfn0-m4/S2.inp new file mode 100644 index 0000000000..7920b5d32f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/S2.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT S2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 8.00000000 8.00000000 7.03268937 + S 8.00000000 8.00000000 8.96731063 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/S5.inp b/tests/xTB/regtest-gfn0-m4/S5.inp new file mode 100644 index 0000000000..c11bad37e1 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/S5.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT S5 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 8.10676751 9.08127477 9.97608701 + S 9.99843638 8.45826271 9.70262508 + S 9.99844622 8.45826440 7.29738243 + S 8.10678066 9.08126832 7.02391299 + S 7.00155378 7.91872523 8.50000545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SF2.inp b/tests/xTB/regtest-gfn0-m4/SF2.inp new file mode 100644 index 0000000000..453d5d5adf --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SF2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 8.00000000 8.00000000 8.52494254 + F 9.25881104 8.00000000 7.47505746 + F 6.74118896 8.00000000 7.47505746 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SF4.inp b/tests/xTB/regtest-gfn0-m4/SF4.inp new file mode 100644 index 0000000000..cd41e30f00 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SF4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SF4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 8.50000027 8.49997153 9.01340130 + F 6.81252645 8.49997522 8.91664005 + F 10.18747355 8.49997522 8.91665039 + F 8.50000354 9.74590918 7.98667059 + F 8.50000354 7.25409082 7.98659870 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SF6.inp b/tests/xTB/regtest-gfn0-m4/SF6.inp new file mode 100644 index 0000000000..6e83d3e9ba --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SF6.inp @@ -0,0 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SF6 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + S 8.50000000 8.50000000 8.50000059 + F 7.36135430 7.36135430 8.49999979 + F 8.50000000 8.50000000 10.11028775 + F 7.36135430 9.63864570 8.49999979 + F 8.50000000 8.50000000 6.88971225 + F 9.63864570 7.36135430 8.49999979 + F 9.63864570 9.63864570 8.49999979 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SbCl6-.inp b/tests/xTB/regtest-gfn0-m4/SbCl6-.inp new file mode 100644 index 0000000000..240b69d497 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SbCl6-.inp @@ -0,0 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SbCl6- + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE -1 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sb 9.50000000 9.50000000 9.50000000 + Cl 9.50000000 11.95775035 9.50000000 + Cl 9.50000000 9.50000000 11.95775035 + Cl 11.95775035 9.50000000 9.50000000 + Cl 9.50000000 9.50000000 7.04224965 + Cl 7.04224965 9.50000000 9.50000000 + Cl 9.50000000 7.04224965 9.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SbF.inp b/tests/xTB/regtest-gfn0-m4/SbF.inp new file mode 100644 index 0000000000..cc03cfa785 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SbF.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SbF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 3 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 2 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sb 8.00000000 8.00000000 7.01404329 + F 8.00000000 8.00000000 8.98595671 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SbF3.inp b/tests/xTB/regtest-gfn0-m4/SbF3.inp new file mode 100644 index 0000000000..17881671fb --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SbF3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SbF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sb 7.58284662 8.00000000 8.49966680 + F 6.74853985 9.44506171 7.50033320 + F 6.74853985 6.55493829 7.50033320 + F 9.25146015 8.00000000 7.50033320 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SbH3.inp b/tests/xTB/regtest-gfn0-m4/SbH3.inp new file mode 100644 index 0000000000..9d99939677 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SbH3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SbH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sb 7.85697392 7.50000000 7.99491519 + H 8.57092177 6.26340606 7.00508481 + H 8.57092177 8.73659394 7.00508481 + H 6.42907823 7.50000000 7.00508481 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SbO2.inp b/tests/xTB/regtest-gfn0-m4/SbO2.inp new file mode 100644 index 0000000000..d41c9d9d04 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SbO2.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SbO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sb 8.50000000 8.50000000 8.96880150 + O 10.13515101 8.50000000 8.03119850 + O 6.86484899 8.50000000 8.03119850 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/ScCl3.inp b/tests/xTB/regtest-gfn0-m4/ScCl3.inp new file mode 100644 index 0000000000..c9e4581b37 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/ScCl3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ScCl3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sc 9.56996796 9.00000000 9.00000000 + Cl 10.70990388 7.02557307 9.00000000 + Cl 10.70990388 10.97442693 9.00000000 + Cl 7.29009612 9.00000000 9.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/ScF3.inp b/tests/xTB/regtest-gfn0-m4/ScF3.inp new file mode 100644 index 0000000000..da67e0d740 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/ScF3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ScF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sc 8.95827290 8.50000000 8.50000000 + F 9.87481871 6.91249610 8.50000000 + F 9.87481871 10.08750390 8.50000000 + F 7.12518129 8.50000000 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/ScH3.inp b/tests/xTB/regtest-gfn0-m4/ScH3.inp new file mode 100644 index 0000000000..97ac2058be --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/ScH3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ScH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sc 8.45336520 8.00000000 8.00000000 + H 9.36009561 6.42949686 8.00000000 + H 9.36009561 9.57050314 8.00000000 + H 6.63990439 8.00000000 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/ScO.inp b/tests/xTB/regtest-gfn0-m4/ScO.inp new file mode 100644 index 0000000000..76d34522eb --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/ScO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ScO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sc 7.50000000 7.50000000 6.66826259 + O 7.50000000 7.50000000 8.33173741 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/Se8.inp b/tests/xTB/regtest-gfn0-m4/Se8.inp new file mode 100644 index 0000000000..92d72fc8d8 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/Se8.inp @@ -0,0 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Se8 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Se 12.00551297 8.46218255 10.07258817 + Se 10.53781745 12.00551297 10.07258817 + Se 6.99448703 10.53781745 10.07258817 + Se 8.46218255 6.99448703 10.07258817 + Se 12.00551297 10.53781745 8.92741183 + Se 8.46218255 12.00551297 8.92741183 + Se 6.99448703 8.46218255 8.92741183 + Se 10.53781745 6.99448703 8.92741183 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SeH2.inp b/tests/xTB/regtest-gfn0-m4/SeH2.inp new file mode 100644 index 0000000000..168f7aa5c6 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SeH2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SeH2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Se 7.50000000 7.50000000 8.02167780 + H 6.44459470 7.50000000 6.97832220 + H 8.55540530 7.50000000 6.97832220 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SeO.inp b/tests/xTB/regtest-gfn0-m4/SeO.inp new file mode 100644 index 0000000000..b5b1b79378 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SeO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SeO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Se 8.00000000 8.00000000 7.16327633 + O 8.00000000 8.00000000 8.83672367 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SeO2.inp b/tests/xTB/regtest-gfn0-m4/SeO2.inp new file mode 100644 index 0000000000..a148ed91f0 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SeO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SeO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Se 8.00000000 8.00000000 8.43693614 + O 6.61747157 8.00000000 7.56306386 + O 9.38252843 8.00000000 7.56306386 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SiCl4.inp b/tests/xTB/regtest-gfn0-m4/SiCl4.inp new file mode 100644 index 0000000000..e11e226538 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SiCl4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SiCl4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Si 8.00000000 8.00000000 8.00000000 + Cl 9.18631048 6.81368952 9.18631048 + Cl 6.81368952 9.18631048 9.18631048 + Cl 6.81368952 6.81368952 6.81368952 + Cl 9.18631048 9.18631048 6.81368952 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SiF4.inp b/tests/xTB/regtest-gfn0-m4/SiF4.inp new file mode 100644 index 0000000000..90b736abea --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SiF4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SiF4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Si 7.50000000 7.50000000 7.50000000 + F 8.42473047 6.57526953 8.42473047 + F 6.57526953 8.42473047 8.42473047 + F 6.57526953 6.57526953 6.57526953 + F 8.42473047 8.42473047 6.57526953 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SiH4.inp b/tests/xTB/regtest-gfn0-m4/SiH4.inp new file mode 100644 index 0000000000..37aee886b5 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SiH4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SiH4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Si 7.50000000 7.50000000 7.50000000 + H 8.36682528 6.63317472 8.36682528 + H 6.63317472 8.36682528 8.36682528 + H 6.63317472 6.63317472 6.63317472 + H 8.36682528 8.36682528 6.63317472 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SiO2.inp b/tests/xTB/regtest-gfn0-m4/SiO2.inp new file mode 100644 index 0000000000..3dbc4c2ca1 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SiO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SiO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Si 8.50000000 8.50000000 8.50000000 + O 8.50000000 8.50000000 6.96081422 + O 8.50000000 8.50000000 10.03918578 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SiS2.inp b/tests/xTB/regtest-gfn0-m4/SiS2.inp new file mode 100644 index 0000000000..570761d919 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SiS2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SiS2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Si 9.00000000 9.00000000 9.00000000 + S 9.00000000 9.00000000 7.05181730 + S 9.00000000 9.00000000 10.94818270 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SnF3.inp b/tests/xTB/regtest-gfn0-m4/SnF3.inp new file mode 100644 index 0000000000..9be2315f4e --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SnF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SnF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sn 8.95309072 8.50000000 8.87909133 + F 9.85927217 6.93044769 8.12090867 + F 9.85927217 10.06955231 8.12090867 + F 7.14072783 8.50000000 8.12090867 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SnH4.inp b/tests/xTB/regtest-gfn0-m4/SnH4.inp new file mode 100644 index 0000000000..f5b2378e44 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SnH4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SnH4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sn 7.50000000 7.50000000 7.50000000 + H 8.50037870 6.49962130 8.50037870 + H 6.49962130 8.50037870 8.50037870 + H 6.49962130 6.49962130 6.49962130 + H 8.50037870 8.50037870 6.49962130 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SnO.inp b/tests/xTB/regtest-gfn0-m4/SnO.inp new file mode 100644 index 0000000000..5022f7057f --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SnO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SnO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sn 8.00000000 8.00000000 7.06484140 + O 8.00000000 8.00000000 8.93515860 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SnO2.inp b/tests/xTB/regtest-gfn0-m4/SnO2.inp new file mode 100644 index 0000000000..773e598b65 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SnO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SnO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sn 8.50000000 8.50000000 8.50064910 + O 6.64014933 8.50000000 8.49935090 + O 10.35985067 8.50000000 8.49935090 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SrF.inp b/tests/xTB/regtest-gfn0-m4/SrF.inp new file mode 100644 index 0000000000..45a650a8be --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SrF.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SrF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sr 8.50000000 8.50000000 7.46552397 + F 8.50000000 8.50000000 9.53447603 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SrF2.inp b/tests/xTB/regtest-gfn0-m4/SrF2.inp new file mode 100644 index 0000000000..f34e0290ec --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SrF2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SrF2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sr 8.50000000 8.50000000 8.98295194 + F 10.37417210 8.50000000 8.01704806 + F 6.62582790 8.50000000 8.01704806 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SrH2.inp b/tests/xTB/regtest-gfn0-m4/SrH2.inp new file mode 100644 index 0000000000..37d9cd4ff1 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SrH2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SrH2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sr 8.50000000 8.50000000 9.04285961 + H 6.63495063 8.50000000 7.95714039 + H 10.36504937 8.50000000 7.95714039 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SrO.inp b/tests/xTB/regtest-gfn0-m4/SrO.inp new file mode 100644 index 0000000000..9282e09c26 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SrO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SrO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sr 8.00000000 8.00000000 7.02843910 + O 8.00000000 8.00000000 8.97156090 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/SrS.inp b/tests/xTB/regtest-gfn0-m4/SrS.inp new file mode 100644 index 0000000000..c79ca53307 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/SrS.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SrS + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Sr 8.50000000 8.50000000 7.27403570 + S 8.50000000 8.50000000 9.72596430 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TEST_FILES b/tests/xTB/regtest-gfn0-m4/TEST_FILES new file mode 100644 index 0000000000..3c7e8f790c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TEST_FILES @@ -0,0 +1,84 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +S2.inp 1 1.0E-12 -6.461355443813206 +S5.inp 1 1.0E-12 -16.274468533396192 +SbCl6-.inp 1 1.0E-12 -29.941378325361224 +SbF.inp 1 1.0E-12 -6.379006322048133 +SbF3.inp 1 1.0E-12 -14.271706620205006 +SbH3.inp 1 1.0E-12 -4.311311562895174 +SbO2.inp 1 1.0E-12 -9.012729853751821 +ScCl3.inp 1 1.0E-12 -14.144821578358656 +ScF3.inp 1 1.0E-12 -12.969574295023266 +ScH3.inp 1 1.0E-12 -3.007556259228946 +ScO.inp 1 1.0E-12 -4.374475829468554 +Se8.inp 1 1.0E-12 -26.184770640146663 +SeH2.inp 1 1.0E-12 -4.339622909333335 +SeO.inp 1 1.0E-12 -6.446075974414674 +SeO2.inp 1 1.0E-12 -9.723109943515835 +SF2.inp 1 1.0E-12 -10.905528707603976 +SF4.inp 1 1.0E-12 -18.665198144423545 +SF6.inp 1 1.0E-12 -26.381668678459768 +SiCl4.inp 1 1.0E-12 -19.083033499180846 +SiF4.inp 1 1.0E-12 -17.362111367882271 +SiH4.inp 1 1.0E-12 -4.095031344094614 +SiO2.inp 1 1.0E-12 -8.284352191970831 +SiS2.inp 1 1.0E-12 -8.371990036130896 +SnF3.inp 1 1.0E-12 -13.939607952108730 +SnH4.inp 1 1.0E-12 -4.676043057668040 +SnO.inp 1 1.0E-12 -5.572611668684218 +SnO2.inp 1 1.0E-12 -8.759791867999734 +SrF.inp 1 1.0E-12 -4.458069909304186 +SrF2.inp 1 1.0E-12 -8.500002816108490 +SrH2.inp 1 1.0E-12 -1.782507740946449 +SrO.inp 1 1.0E-12 -3.941307303807754 +SrS.inp 1 1.0E-12 -4.010532015165224 +TaF.inp 1 1.0E-12 -5.709030875182390 +TaF3.inp 1 1.0E-12 -13.601164569781920 +TaO2F.inp 1 1.0E-12 -12.293350218954931 +Tc2O7.inp 1 1.0E-12 -28.526724080047025 +TcO.inp 1 1.0E-12 -5.891748033118366 +TcO3F.inp 1 1.0E-12 -16.552138776566188 +TeF3.inp 1 1.0E-12 -14.687303538641434 +TeH2.inp 1 1.0E-12 -4.262667262421071 +TeO.inp 1 1.0E-12 -6.304468229800690 +TeO2.inp 1 1.0E-12 -9.559796494155519 +TiCl4.inp 1 1.0E-12 -18.967270857177457 +TiCO4.inp 1 1.0E-12 -23.062859923416461 +TiF3.inp 1 1.0E-12 -13.485353630415664 +TiF4.inp 1 1.0E-12 -17.501814459870612 +TiH4.inp 1 1.0E-12 -4.039361045588155 +TiO.inp 1 1.0E-12 -4.766038462125023 +TiO2.inp 1 1.0E-12 -8.196609443801096 +TiS2.inp 1 1.0E-12 -8.278087397456554 +TlCl.inp 1 1.0E-12 -6.197776655677477 +TlCl3.inp 1 1.0E-12 -14.738572716273493 +TlH.inp 1 1.0E-12 -2.412520135454472 +TlH3.inp 1 1.0E-12 -3.477675459032250 +TlO.inp 1 1.0E-12 -5.055671130432899 +VH5.inp 1 1.0E-12 -4.723625919054332 +VO.inp 1 1.0E-12 -5.023485269981506 +VOF3.inp 1 1.0E-12 -16.916594168704215 +WCO6.inp 1 1.0E-12 -34.896020291032862 +WF3.inp 1 1.0E-12 -14.223171403290092 +WH.inp 1 1.0E-12 -2.875185233117483 +WO.inp 1 1.0E-12 -5.716593968790084 +WO2.inp 1 1.0E-12 -9.083343813560194 +WO3.inp 1 1.0E-12 -12.475950537723401 +XeF2.inp 1 1.0E-12 -11.661652457666257 +XeF4.inp 1 1.0E-12 -19.419681315994680 +XeOF4.inp 1 1.0E-12 -22.698387369352094 +YF.inp 1 1.0E-12 -5.086907323947443 +YF3.inp 1 1.0E-12 -12.982963124959410 +YO.inp 1 1.0E-12 -4.448124158988467 +ZnCl2.inp 1 1.0E-12 -9.468954218715655 +ZnF2.inp 1 1.0E-12 -8.664635270732065 +ZnH2.inp 1 1.0E-12 -2.045940205637604 +ZnMe2.inp 1 1.0E-12 -8.387596065458112 +ZrF.inp 1 1.0E-12 -5.413869626440159 +ZrF3.inp 1 1.0E-12 -13.514720719402121 +ZrO.inp 1 1.0E-12 -4.814646247083871 +ZrO2.inp 1 1.0E-12 -8.204712146903827 +#EOF diff --git a/tests/xTB/regtest-gfn0-m4/TaF.inp b/tests/xTB/regtest-gfn0-m4/TaF.inp new file mode 100644 index 0000000000..fc16595709 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TaF.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TaF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ta 8.00000000 8.00000000 7.08101047 + F 8.00000000 8.00000000 8.91898953 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TaF3.inp b/tests/xTB/regtest-gfn0-m4/TaF3.inp new file mode 100644 index 0000000000..2d352e9485 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TaF3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TaF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ta 8.03304950 8.50000000 8.49968953 + F 7.09914849 10.11756400 8.50031047 + F 7.09914849 6.88243600 8.50031047 + F 9.90085151 8.50000000 8.50031047 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TaO2F.inp b/tests/xTB/regtest-gfn0-m4/TaO2F.inp new file mode 100644 index 0000000000..47a834f147 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TaO2F.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TaO2F + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ta 8.00000000 8.00000000 7.52677391 + F 8.00000000 8.00000000 9.48331802 + O 9.45139619 8.00000000 6.51668198 + O 6.54860381 8.00000000 6.51668198 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/Tc2O7.inp b/tests/xTB/regtest-gfn0-m4/Tc2O7.inp new file mode 100644 index 0000000000..957046d8f4 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/Tc2O7.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Tc2O7 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + O 9.00000000 9.00000000 9.00000000 + Tc 9.00000000 9.00000000 10.87910253 + Tc 9.00000000 9.00000000 7.12089747 + O 10.38947046 8.19778886 11.46522959 + O 10.38947046 9.80221114 6.53477041 + O 9.00000000 10.60442228 11.46522959 + O 7.61052954 9.80221114 6.53477041 + O 7.61052954 8.19778886 11.46522959 + O 9.00000000 7.39557772 6.53477041 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TcO.inp b/tests/xTB/regtest-gfn0-m4/TcO.inp new file mode 100644 index 0000000000..702269fd98 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TcO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TcO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Tc 7.50000000 7.50000000 6.62616205 + O 7.50000000 7.50000000 8.37383795 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TcO3F.inp b/tests/xTB/regtest-gfn0-m4/TcO3F.inp new file mode 100644 index 0000000000..4b2a5614c7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TcO3F.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TcO3F + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Tc 8.40002920 8.00000000 7.36437706 + F 8.40002920 8.00000000 9.22394563 + O 9.20008761 6.61425819 6.77605437 + O 9.20008761 9.38574181 6.77605437 + O 6.79991239 8.00000000 6.77605437 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TeF3.inp b/tests/xTB/regtest-gfn0-m4/TeF3.inp new file mode 100644 index 0000000000..b4cea9b668 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TeF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TeF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Te 8.00330021 8.50000000 8.62515276 + F 7.00990064 10.22061853 8.37484724 + F 7.00990064 6.77938147 8.37484724 + F 9.99009936 8.50000000 8.37484724 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TeH2.inp b/tests/xTB/regtest-gfn0-m4/TeH2.inp new file mode 100644 index 0000000000..73f53ebe8d --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TeH2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TeH2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Te 7.50000000 7.50000000 8.09461074 + H 6.30984412 7.50000000 6.90538926 + H 8.69015588 7.50000000 6.90538926 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TeO.inp b/tests/xTB/regtest-gfn0-m4/TeO.inp new file mode 100644 index 0000000000..a23ebd82e6 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TeO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TeO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Te 8.00000000 8.00000000 7.05861395 + O 8.00000000 8.00000000 8.94138605 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TeO2.inp b/tests/xTB/regtest-gfn0-m4/TeO2.inp new file mode 100644 index 0000000000..163259e8ef --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TeO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TeO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Te 8.50000000 8.50000000 9.01588544 + O 6.97333076 8.50000000 7.98411456 + O 10.02666924 8.50000000 7.98411456 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TiCO4.inp b/tests/xTB/regtest-gfn0-m4/TiCO4.inp new file mode 100644 index 0000000000..d6fe025954 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TiCO4.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TiCO4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ti 8.50000000 8.50000000 8.50000000 + C 9.69175793 7.30824207 9.69175793 + C 7.30824207 9.69175793 9.69175793 + C 7.30824207 7.30824207 7.30824207 + C 9.69175793 9.69175793 7.30824207 + O 10.36425999 6.63574001 10.36425999 + O 6.63574001 10.36425999 10.36425999 + O 6.63574001 6.63574001 6.63574001 + O 10.36425999 10.36425999 6.63574001 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TiCl4.inp b/tests/xTB/regtest-gfn0-m4/TiCl4.inp new file mode 100644 index 0000000000..17e692e479 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TiCl4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TiCl4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ti 8.50000000 8.50000000 8.50000000 + Cl 9.76063727 7.23936273 9.76063727 + Cl 7.23936273 9.76063727 9.76063727 + Cl 7.23936273 7.23936273 7.23936273 + Cl 9.76063727 9.76063727 7.23936273 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TiF3.inp b/tests/xTB/regtest-gfn0-m4/TiF3.inp new file mode 100644 index 0000000000..723c19aac5 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TiF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TiF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ti 8.94223704 8.50000000 8.50000000 + F 9.82671113 6.96804595 8.50000000 + F 9.82671113 10.03195405 8.50000000 + F 7.17328887 8.50000000 8.50000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TiF4.inp b/tests/xTB/regtest-gfn0-m4/TiF4.inp new file mode 100644 index 0000000000..22521058e1 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TiF4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TiF4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ti 7.50000000 7.50000000 7.50000000 + F 8.51098778 6.48901222 8.51098778 + F 6.48901222 8.51098778 8.51098778 + F 6.48901222 6.48901222 6.48901222 + F 8.51098778 8.51098778 6.48901222 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TiH4.inp b/tests/xTB/regtest-gfn0-m4/TiH4.inp new file mode 100644 index 0000000000..1ad69c390c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TiH4.inp @@ -0,0 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TiH4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ti 7.50000000 7.50000000 7.50000000 + H 8.48110341 6.51889659 8.48110341 + H 6.51889659 8.48110341 8.48110341 + H 6.51889659 6.51889659 6.51889659 + H 8.48110341 8.48110341 6.51889659 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TiO.inp b/tests/xTB/regtest-gfn0-m4/TiO.inp new file mode 100644 index 0000000000..427381bbb7 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TiO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TiO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ti 7.50000000 7.50000000 6.69212363 + O 7.50000000 7.50000000 8.30787637 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TiO2.inp b/tests/xTB/regtest-gfn0-m4/TiO2.inp new file mode 100644 index 0000000000..2548ae5692 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TiO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TiO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ti 8.00000000 8.00000000 8.47796170 + O 6.66252740 8.00000000 7.52203830 + O 9.33747260 8.00000000 7.52203830 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TiS2.inp b/tests/xTB/regtest-gfn0-m4/TiS2.inp new file mode 100644 index 0000000000..0682199cdb --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TiS2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TiS2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Ti 9.00000000 9.00000000 9.58503995 + S 7.27237354 9.00000000 8.41496005 + S 10.72762646 9.00000000 8.41496005 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TlCl.inp b/tests/xTB/regtest-gfn0-m4/TlCl.inp new file mode 100644 index 0000000000..a3688b1276 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TlCl.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TlCl + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Tl 8.50000000 8.50000000 7.23874844 + Cl 8.50000000 8.50000000 9.76125156 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TlCl3.inp b/tests/xTB/regtest-gfn0-m4/TlCl3.inp new file mode 100644 index 0000000000..1796a31baf --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TlCl3.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TlCl3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Tl 8.40171786 9.00000000 8.99490636 + Cl 7.20515357 11.07251013 9.00509364 + Cl 7.20515357 6.92748987 9.00509364 + Cl 10.79484643 9.00000000 9.00509364 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TlH.inp 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PRINT_LEVEL LOW + PROJECT TlH3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Tl 7.56465407 8.00000000 8.00000000 + H 6.69396222 9.50808252 8.00000000 + H 6.69396222 6.49191748 8.00000000 + H 9.30603778 8.00000000 8.00000000 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/TlO.inp b/tests/xTB/regtest-gfn0-m4/TlO.inp new file mode 100644 index 0000000000..f4f3352fe2 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/TlO.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TlO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + 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&END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/ZnH2.inp b/tests/xTB/regtest-gfn0-m4/ZnH2.inp new file mode 100644 index 0000000000..939961b865 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/ZnH2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ZnH2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Zn 8.00000000 8.00000000 8.00000000 + H 8.00000000 8.00000000 6.45103708 + H 8.00000000 8.00000000 9.54896292 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/ZnMe2.inp b/tests/xTB/regtest-gfn0-m4/ZnMe2.inp new file mode 100644 index 0000000000..f4202efb0c --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/ZnMe2.inp @@ -0,0 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ZnMe2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + C 10.94916196 9.13823611 8.90228712 + C 7.05071716 9.13833167 8.90229455 + H 11.35416289 9.88374606 8.18576142 + H 11.35431466 8.14520438 8.61450676 + H 11.35488583 9.38586478 9.90577711 + H 6.64589047 9.78345240 8.09422289 + H 6.64511417 9.51418075 9.86527843 + H 6.64559855 8.11625394 8.74646200 + Zn 8.99994683 9.13858279 8.90273140 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/ZrF.inp b/tests/xTB/regtest-gfn0-m4/ZrF.inp new file mode 100644 index 0000000000..c5244850ad --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/ZrF.inp @@ -0,0 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ZrF + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Zr 8.00000000 8.00000000 7.05780503 + F 8.00000000 8.00000000 8.94219497 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/ZrF3.inp b/tests/xTB/regtest-gfn0-m4/ZrF3.inp new file mode 100644 index 0000000000..5dc9b80438 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/ZrF3.inp @@ -0,0 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ZrF3 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + LSD + MULTIPLICITY 2 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + FIXED_MAGNETIC_MOMENT 1 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Zr 8.01826285 8.50000000 8.50156868 + F 7.05478854 10.16878646 8.49843132 + F 7.05478854 6.83121354 8.49843132 + F 9.94521146 8.50000000 8.49843132 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/ZrO.inp b/tests/xTB/regtest-gfn0-m4/ZrO.inp new file mode 100644 index 0000000000..87878540da --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/ZrO.inp @@ -0,0 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ZrO + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Zr 8.00000000 8.00000000 7.11892628 + O 8.00000000 8.00000000 8.88107372 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-gfn0-m4/ZrO2.inp b/tests/xTB/regtest-gfn0-m4/ZrO2.inp new file mode 100644 index 0000000000..e4b55ff960 --- /dev/null +++ b/tests/xTB/regtest-gfn0-m4/ZrO2.inp @@ -0,0 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ZrO2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &QS + METHOD xTB + &XTB + DO_EWALD F + GFN_TYPE 0 + VDW_POTENTIAL DFTD4 + &END XTB + &END QS + &SCF + ADDED_MOS -1 -1 + SCF_GUESS NONE + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD Fermi_Dirac + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 15 15 15 + PERIODIC NONE + &END CELL + &COORD + Zr 8.00000000 8.00000000 8.54014184 + O 6.56502077 8.00000000 7.45985816 + O 9.43497923 8.00000000 7.45985816 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL