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xTB| Molecule tests for gfn0-xtb (#3822)

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BelizSertcan 2024-12-20 15:52:38 +01:00 • committed by GitHub
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316 changed files with 14169 additions and 1 deletions
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6
tests/TEST_DIRS
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@ -16,6 +16,11 @@ QS/regtest-tddfpt-force-3 libint
QS/regtest-debug-5 libint
QS/regtest-gpw-4
ATOM/regtest-1
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

42
tests/xTB/regtest-gfn0-m1/Ag2.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/AgCl.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m1/Al2O3.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m1/Al2S3.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/AlCl3.inp Normal file
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@ -0,0 +1,44 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT AlCl3
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 9.52391411 9.00000000 9.00000000
Cl 10.57174234 7.18510828 9.00000000
Cl 10.57174234 10.81489172 9.00000000
Cl 7.42825766 9.00000000 9.00000000
&END COORD
&TOPOLOGY
&CENTER_COORDINATES T
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

44
tests/xTB/regtest-gfn0-m1/AlF3.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/AlH3.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/AlN.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/As4.inp Normal file
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@ -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

48
tests/xTB/regtest-gfn0-m1/As4S4.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/AsCl3.inp Normal file
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@ -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

47
tests/xTB/regtest-gfn0-m1/AsCl6-.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/AsH3.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/Au2.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/Au3-.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/AuCl.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/AuCl3.inp Normal file
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@ -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

48
tests/xTB/regtest-gfn0-m1/B2H6.inp Normal file
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@ -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

52
tests/xTB/regtest-gfn0-m1/B3N3H6.inp Normal file
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@ -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

48
tests/xTB/regtest-gfn0-m1/B4H4.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/BF3.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/BH3.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m1/BH3CO.inp Normal file
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@ -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

48
tests/xTB/regtest-gfn0-m1/BH3NH3.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/BaF.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/BaF2.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/BaH2.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/BaO.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/BaS.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m1/Be2F4.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m1/Be2H4.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/Be4.inp Normal file
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@ -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

49
tests/xTB/regtest-gfn0-m1/BeC2H6.inp Normal file
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@ -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

49
tests/xTB/regtest-gfn0-m1/BeF2O2H4.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/BeH2.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/BeS.inp Normal file
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@ -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

47
tests/xTB/regtest-gfn0-m1/BiCl6-.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/BiF.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/BiF3.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/BiH3.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m1/BiO2.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/Br2.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/BrCl.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m1/BrO4-.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/C2H2.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m1/C2H3N.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m1/C2H4.inp Normal file
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@ -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

48
tests/xTB/regtest-gfn0-m1/C2H6.inp Normal file
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@ -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

48
tests/xTB/regtest-gfn0-m1/C4H4.inp Normal file
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@ -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

52
tests/xTB/regtest-gfn0-m1/C6H6.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m1/CF4.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/CH2O.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m1/CH2O2.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m1/CH3N.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m1/CH3OH.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m1/CH4.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/CO.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/CO2.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/CS2.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/CaCl2.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/CaF2.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/CaH2.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/CdF2.inp Normal file
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@ -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

49
tests/xTB/regtest-gfn0-m1/CdMe2.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/Cl2.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/ClF.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/ClF3.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m1/CoCl3.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m1/CoF2.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m1/CoF3.inp Normal file
View file

@ -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

53
tests/xTB/regtest-gfn0-m1/CrCO6.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m1/CrCl3.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m1/CrF3.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/CrO3.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/CsF.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/CsH.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m1/CsO.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/Cu2.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/Cu2O.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/Cu2S.inp Normal file
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@ -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

43
tests/xTB/regtest-gfn0-m1/CuCN.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/CuCl.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/CuF.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m1/CuH.inp Normal file
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@ -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

90
tests/xTB/regtest-gfn0-m1/TEST_FILES Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m2/F2.inp Normal file
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@ -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

51
tests/xTB/regtest-gfn0-m2/FeCO5.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m2/FeF2.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m2/FeF3.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m2/FeO.inp Normal file
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@ -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

61
tests/xTB/regtest-gfn0-m2/Ferrocen.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m2/GaCl.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m2/GaCl3.inp Normal file
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@ -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

42
tests/xTB/regtest-gfn0-m2/GaF.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m2/GaF2.inp Normal file
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@ -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

44
tests/xTB/regtest-gfn0-m2/GaH3.inp Normal file
View file

@ -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

44
tests/xTB/regtest-gfn0-m2/GaO.inp Normal file
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@ -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

45
tests/xTB/regtest-gfn0-m2/GeCl4.inp Normal file
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@ -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

46
tests/xTB/regtest-gfn0-m2/GeF3.inp Normal file
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@ -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

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