mirror of
https://github.com/cp2k/cp2k.git
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Remove tabs and trailing spaces
This commit is contained in:
Ole Schütt
Ole Schütt
parent
dda7d1a5b6
commit
6a330cddb3
1674 changed files with 226183 additions and 226183 deletions
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@ -12,20 +12,20 @@
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&CHARGE
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ATOM Fe
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CHARGE 1.2
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&END CHARGE
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&END CHARGE
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&CHARGE
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ATOM Si
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ATOM Si
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CHARGE 2.4
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&END CHARGE
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&CHARGE
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ATOM O
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ATOM O
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CHARGE -1.2
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&END CHARGE
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IGNORE_MISSING_CRITICAL_PARAMS
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&NONBONDED
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&GENPOT
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ATOMS Fe O
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FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
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FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
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PARAMETERS D A R C
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RCUT 5.5
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VALUES 0.078171 1.822638 2.658163 2.0
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@ -34,7 +34,7 @@
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&END GENPOT
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&GENPOT
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ATOMS Si O
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FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
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FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
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PARAMETERS D A R C
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RCUT 5.5
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VALUES 0.340554 2.006700 2.100000 1.0
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@ -43,7 +43,7 @@
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&END GENPOT
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&GENPOT
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ATOMS O O
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FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
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FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12)
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PARAMETERS D A R C
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RCUT 5.5
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VALUES 0.042395 1.379316 3.618701 22.0
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@ -58,7 +58,7 @@
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&POISSON
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&EWALD
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EWALD_TYPE SPME
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GMAX 15 33 19
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GMAX 15 33 19
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&END EWALD
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&END POISSON
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&END MM
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@ -66,7 +66,7 @@
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&SUBSYS
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&CELL
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ABC 4.8195 10.4788 6.0873
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MULTIPLE_UNIT_CELL 10 10 10
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MULTIPLE_UNIT_CELL 10 10 10
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&END CELL
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&TOPOLOGY
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MULTIPLE_UNIT_CELL 10 10 10
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@ -1,11 +1,11 @@
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&GLOBAL
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PROJECT force-opt-qmmm
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RUN_TYPE MD
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PRINT_LEVEL LOW
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PRINT_LEVEL LOW
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&END GLOBAL
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&FORCE_EVAL
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METHOD QMMM
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METHOD QMMM
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&DFT
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CHARGE 1
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@ -17,7 +17,7 @@
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CUTOFF 400
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COMMENSURATE
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&END MGRID
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&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
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&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
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SCF_GUESS RESTART
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EPS_SCF 1.0E-6
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MAX_SCF 300
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@ -27,7 +27,7 @@
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PRECONDITIONER FULL_ALL
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&END OT
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&END SCF
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&XC ! Parameters needed to compute the electronic exchange potential
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&XC ! Parameters needed to compute the electronic exchange potential
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&XC_FUNCTIONAL PBE
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&END XC_FUNCTIONAL
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&END XC
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@ -37,7 +37,7 @@
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&END QS
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&END DFT
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&QMMM ! This defines the QS cell in the QMMM calc
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&QMMM ! This defines the QS cell in the QMMM calc
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&CELL
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ABC 25 25 25
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PERIODIC XYZ
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@ -75,7 +75,7 @@
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LINK_TYPE IMOMM
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QMMM_SCALE_FACTOR 0
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&END LINK
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&LINK
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&LINK
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QM_KIND H
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MM_INDEX 7972
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QM_INDEX 7987
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@ -119,7 +119,7 @@
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&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
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CONN_FILE_FORMAT AMBER
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CONN_FILE_NAME CBD_PHY.prmtop
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COORD_FILE_FORMAT PDB
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COORD_FILE_FORMAT PDB
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COORD_FILE_NAME CBD_PHY.pdb
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&CENTER_COORDINATES
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CENTER_POINT 9.5 11.7 15.3
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@ -150,7 +150,7 @@
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&END FORCE_EVAL
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&MOTION
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&MD
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&MD
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ENSEMBLE NVE
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STEPS 5
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TEMPERATURE 300
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@ -17,7 +17,7 @@
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CUTOFF 400
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COMMENSURATE
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&END MGRID
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&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
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&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
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SCF_GUESS RESTART
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EPS_SCF 1.0E-6
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MAX_SCF 300
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@ -27,7 +27,7 @@
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PRECONDITIONER FULL_ALL
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&END OT
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&END SCF
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&XC ! Parameters needed to compute the electronic exchange potential
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&XC ! Parameters needed to compute the electronic exchange potential
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&XC_FUNCTIONAL BLYP
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&END XC_FUNCTIONAL
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&END XC
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@ -37,7 +37,7 @@
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&END QS
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&END DFT
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&QMMM ! This defines the QS cell in the QMMM calc
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&QMMM ! This defines the QS cell in the QMMM calc
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&CELL
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ABC 17.7 17.7 17.7
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PERIODIC XYZ
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@ -54,7 +54,7 @@
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MM_INDEX 2887 2888 2080 2079
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&END QM_KIND
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&QM_KIND C
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MM_INDEX 2880 2883 2886 2072 2075 2078
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MM_INDEX 2880 2883 2886 2072 2075 2078
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&END QM_KIND
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&QM_KIND H
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MM_INDEX 2884 2885 2881 2882 2074 2073 2077 2076 2081
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@ -102,7 +102,7 @@
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CONN_FILE_FORMAT AMBER
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CONN_FILE_NAME ClC.prmtop
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COORD_FILE_FORMAT PDB
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COORD_FILE_NAME ClC.pdb
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COORD_FILE_NAME ClC.pdb
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&CENTER_COORDINATES
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&END CENTER_COORDINATES
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&END TOPOLOGY
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@ -138,7 +138,7 @@
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&END FORCE_EVAL
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&MOTION
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&MD
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&MD
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ENSEMBLE NVE
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STEPS 5
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TEMPERATURE 300
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@ -17,7 +17,7 @@
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CUTOFF 300
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COMMENSURATE
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&END MGRID
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&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
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&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
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SCF_GUESS RESTART
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EPS_SCF 1.0E-6
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MAX_SCF 300
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@ -27,7 +27,7 @@
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PRECONDITIONER FULL_ALL
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&END OT
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&END SCF
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&XC ! Parameters needed to compute the electronic exchange potential
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&XC ! Parameters needed to compute the electronic exchange potential
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&XC_FUNCTIONAL BLYP
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&END XC_FUNCTIONAL
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&END XC
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@ -37,7 +37,7 @@
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&END QS
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&END DFT
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&QMMM ! This defines the QS cell in the QMMM calc
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&QMMM ! This defines the QS cell in the QMMM calc
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&CELL
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ABC 27.517 25.316 25.316
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PERIODIC XYZ
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@ -83,101 +83,101 @@
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MM_INDEX 5912 5946 5987 5989 5991 6575 6577 6580 6581 6583 6585 6588 6590
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MM_INDEX 2859 2801 5983 2620 2117
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&END QM_KIND
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&LINK
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&LINK
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MM_INDEX 5968
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QM_INDEX 5983
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2786
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QM_INDEX 2801
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2844
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QM_INDEX 2859
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2906
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QM_INDEX 2893
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 5944
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QM_INDEX 5946
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 6592
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QM_INDEX 6575
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 1469
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QM_INDEX 1454
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2617
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QM_INDEX 2620
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 5901
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QM_INDEX 5903
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 5262
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QM_INDEX 5264
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2133
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QM_INDEX 2121
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2107
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QM_INDEX 2117
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2089
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QM_INDEX 2086
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2046
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QM_INDEX 2066
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2689
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QM_INDEX 2673
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2639
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QM_INDEX 2624
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 2821
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QM_INDEX 2805
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 1447
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QM_INDEX 1450
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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LINK_TYPE IMOMM
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&END LINK
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&LINK
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MM_INDEX 5997
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QM_INDEX 5987
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LINK_TYPE IMOMM
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&END LINK
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LINK_TYPE IMOMM
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&END LINK
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&END QMMM
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&MM
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&FORCEFIELD
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@ -211,7 +211,7 @@
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CONN_FILE_FORMAT AMBER
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CONN_FILE_NAME ClC.prmtop
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COORD_FILE_FORMAT PDB
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COORD_FILE_NAME ClC.pdb
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COORD_FILE_NAME ClC.pdb
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&CENTER_COORDINATES
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&END CENTER_COORDINATES
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&END TOPOLOGY
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@ -257,7 +257,7 @@
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&END FORCE_EVAL
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&MOTION
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&MD
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&MD
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ENSEMBLE NVE
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STEPS 5
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TEMPERATURE 300
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|
|
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@ -5,7 +5,7 @@
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&END GLOBAL
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&FORCE_EVAL
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METHOD QMMM
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METHOD QMMM
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&DFT
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CHARGE 1
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@ -17,7 +17,7 @@
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CUTOFF 400
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COMMENSURATE
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&END MGRID
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&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
|
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&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
|
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SCF_GUESS RESTART
|
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EPS_SCF 1.0E-6
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MAX_SCF 300
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@ -27,7 +27,7 @@
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PRECONDITIONER FULL_ALL
|
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&END OT
|
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&END SCF
|
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&XC ! Parameters needed to compute the electronic exchange potential
|
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&XC ! Parameters needed to compute the electronic exchange potential
|
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&XC_FUNCTIONAL BLYP
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&END XC_FUNCTIONAL
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&END XC
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@ -37,7 +37,7 @@
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&END QS
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&END DFT
|
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|
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&QMMM ! This defines the QS cell in the QMMM calc
|
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&QMMM ! This defines the QS cell in the QMMM calc
|
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&CELL
|
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ABC 13.79565 17.3825 10.76061
|
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PERIODIC XYZ
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|
|
@ -56,10 +56,10 @@
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MM_INDEX 14
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&END QM_KIND
|
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&QM_KIND C
|
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MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
|
||||
MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33
|
||||
&END QM_KIND
|
||||
&QM_KIND H
|
||||
MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
|
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MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34
|
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&END QM_KIND
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&END QMMM
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&MM
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||||
|
|
@ -93,7 +93,7 @@
|
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CONN_FILE_FORMAT AMBER
|
||||
CONN_FILE_NAME MQAE.prmtop
|
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COORD_FILE_FORMAT PDB
|
||||
COORD_FILE_NAME MQAE.pdb
|
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COORD_FILE_NAME MQAE.pdb
|
||||
&END TOPOLOGY
|
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&KIND H
|
||||
ELEMENT H
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||||
|
|
@ -120,7 +120,7 @@
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&END FORCE_EVAL
|
||||
|
||||
&MOTION
|
||||
&MD
|
||||
&MD
|
||||
ENSEMBLE NVE
|
||||
STEPS 5
|
||||
TEMPERATURE 300
|
||||
|
|
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|||
|
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@ -9,7 +9,7 @@
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&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-12
|
||||
WF_INTERPOLATION PS
|
||||
WF_INTERPOLATION PS
|
||||
EXTRAPOLATION_ORDER 3
|
||||
&END QS
|
||||
&SCF
|
||||
|
|
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|
|
@ -9,7 +9,7 @@
|
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&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-12
|
||||
WF_INTERPOLATION PS
|
||||
WF_INTERPOLATION PS
|
||||
EXTRAPOLATION_ORDER 3
|
||||
&END QS
|
||||
&SCF
|
||||
|
|
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|||
|
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@ -9,7 +9,7 @@
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|||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-12
|
||||
WF_INTERPOLATION PS
|
||||
WF_INTERPOLATION PS
|
||||
EXTRAPOLATION_ORDER 3
|
||||
&END QS
|
||||
&SCF
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||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-12
|
||||
WF_INTERPOLATION PS
|
||||
WF_INTERPOLATION PS
|
||||
EXTRAPOLATION_ORDER 3
|
||||
&END QS
|
||||
&SCF
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-12
|
||||
WF_INTERPOLATION PS
|
||||
WF_INTERPOLATION PS
|
||||
EXTRAPOLATION_ORDER 3
|
||||
&END QS
|
||||
&SCF
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-12
|
||||
WF_INTERPOLATION PS
|
||||
WF_INTERPOLATION PS
|
||||
EXTRAPOLATION_ORDER 3
|
||||
&END QS
|
||||
&SCF
|
||||
|
|
|
|||
|
|
@ -30,7 +30,7 @@
|
|||
&END
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
|
|||
|
|
@ -47,7 +47,7 @@
|
|||
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
|
||||
@endif
|
||||
&END
|
||||
&END GEO_OPT
|
||||
&END GEO_OPT
|
||||
|
||||
&PRINT
|
||||
&TRAJECTORY
|
||||
|
|
@ -208,7 +208,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
|
|||
&PDOS
|
||||
NLUMO 2500
|
||||
COMPONENTS
|
||||
# Ar under BN in Nhcp-Btop region;
|
||||
# Ar under BN in Nhcp-Btop region;
|
||||
# N close to Ar (wxa)
|
||||
&LDOS
|
||||
LIST 815 802 814
|
||||
|
|
@ -227,7 +227,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
|
|||
&END PDOS
|
||||
@endif
|
||||
|
||||
&END
|
||||
&END
|
||||
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
|
|
|
|||
|
|
@ -54,7 +54,7 @@
|
|||
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
|
||||
@endif
|
||||
&END
|
||||
&END GEO_OPT
|
||||
&END GEO_OPT
|
||||
|
||||
&PRINT
|
||||
&TRAJECTORY
|
||||
|
|
@ -230,9 +230,9 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
|
|||
COMPONENTS
|
||||
# Rh pore, under N pore, 74 atoms
|
||||
&LDOS
|
||||
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
|
||||
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
|
||||
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
|
||||
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
|
||||
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
|
||||
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
|
||||
LIST 26 74 18 10 89 218 115 139 209 123 131
|
||||
COMPONENTS
|
||||
&END
|
||||
|
|
|
|||
|
|
@ -183,9 +183,9 @@
|
|||
COMPONENTS
|
||||
# Rh pore, under N pore, 74 atoms
|
||||
&LDOS
|
||||
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
|
||||
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
|
||||
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
|
||||
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
|
||||
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
|
||||
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
|
||||
LIST 26 74 18 10 89 218 115 139 209 123 131
|
||||
COMPONENTS
|
||||
&END
|
||||
|
|
|
|||
|
|
@ -184,9 +184,9 @@
|
|||
COMPONENTS
|
||||
# Rh pore, under N pore, 74 atoms
|
||||
&LDOS
|
||||
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
|
||||
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
|
||||
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
|
||||
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
|
||||
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
|
||||
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
|
||||
LIST 26 74 18 10 89 218 115 139 209 123 131
|
||||
COMPONENTS
|
||||
&END
|
||||
|
|
|
|||
|
|
@ -54,7 +54,7 @@
|
|||
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
|
||||
@endif
|
||||
&END
|
||||
&END GEO_OPT
|
||||
&END GEO_OPT
|
||||
|
||||
&PRINT
|
||||
&TRAJECTORY
|
||||
|
|
@ -230,9 +230,9 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
|
|||
COMPONENTS
|
||||
# Rh pore, under N pore, 74 atoms
|
||||
&LDOS
|
||||
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
|
||||
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
|
||||
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
|
||||
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
|
||||
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
|
||||
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
|
||||
LIST 26 74 18 10 89 218 115 139 209 123 131
|
||||
COMPONENTS
|
||||
&END
|
||||
|
|
|
|||
|
|
@ -50,7 +50,7 @@
|
|||
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
|
||||
@endif
|
||||
&END
|
||||
&END GEO_OPT
|
||||
&END GEO_OPT
|
||||
|
||||
&PRINT
|
||||
&TRAJECTORY
|
||||
|
|
@ -224,7 +224,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
|
|||
&PDOS
|
||||
NLUMO 2500
|
||||
COMPONENTS
|
||||
# He under BN in Nhcp-Btop region;
|
||||
# He under BN in Nhcp-Btop region;
|
||||
# N close to He (wxa)
|
||||
&LDOS
|
||||
LIST 802 814 815
|
||||
|
|
|
|||
|
|
@ -36,7 +36,7 @@
|
|||
MINIMAX_QUADRATURE
|
||||
RPA_NUM_QUAD_POINTS 16
|
||||
&END
|
||||
&INTEGRALS
|
||||
&INTEGRALS
|
||||
&WFC_GPW
|
||||
CUTOFF 200
|
||||
REL_CUTOFF 35
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -48,7 +48,7 @@
|
|||
PRIOR MEAN
|
||||
&END
|
||||
!
|
||||
! learning settings
|
||||
! learning settings
|
||||
!
|
||||
! MIXING 0.3
|
||||
! MAX_PAO 200000
|
||||
|
|
@ -217,12 +217,12 @@
|
|||
MD 1
|
||||
&END EACH
|
||||
&END TRAJECTORY
|
||||
&VELOCITIES
|
||||
&VELOCITIES
|
||||
&EACH
|
||||
MD 1
|
||||
&END EACH
|
||||
&END VELOCITIES
|
||||
&FORCES
|
||||
&FORCES
|
||||
&EACH
|
||||
MD 1
|
||||
&END EACH
|
||||
|
|
|
|||
|
|
@ -15,18 +15,18 @@
|
|||
EPS_DEFAULT 1.0E-12
|
||||
EPS_PGF_ORB 1.0E-15
|
||||
&END QS
|
||||
&SCF
|
||||
&SCF
|
||||
EPS_SCF 6.0E-8
|
||||
MAX_SCF 60
|
||||
SCF_GUESS RESTART
|
||||
&OT
|
||||
&OT
|
||||
PRECONDITIONER FULL_ALL
|
||||
&END
|
||||
&OUTER_SCF
|
||||
EPS_SCF 6.0E-8
|
||||
MAX_SCF 20
|
||||
&END
|
||||
&PRINT
|
||||
&PRINT
|
||||
&RESTART OFF
|
||||
&END
|
||||
&END
|
||||
|
|
|
|||
|
|
@ -15,19 +15,19 @@
|
|||
EPS_DEFAULT 1.0E-12
|
||||
EPS_PGF_ORB 1.0E-15
|
||||
&END QS
|
||||
&SCF
|
||||
&SCF
|
||||
EPS_SCF 6.0E-8
|
||||
MAX_SCF 60
|
||||
SCF_GUESS RESTART
|
||||
&OT
|
||||
&OT
|
||||
PRECONDITIONER FULL_ALL
|
||||
&END
|
||||
&OUTER_SCF
|
||||
EPS_SCF 6.0E-8
|
||||
MAX_SCF 20
|
||||
&END
|
||||
&PRINT
|
||||
&RESTART
|
||||
&PRINT
|
||||
&RESTART
|
||||
FILENAME =restart_gga.wfn
|
||||
&END
|
||||
&END
|
||||
|
|
|
|||
|
|
@ -9,8 +9,8 @@
|
|||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-12
|
||||
WF_INTERPOLATION PS
|
||||
EXTRAPOLATION_ORDER 3
|
||||
WF_INTERPOLATION PS
|
||||
EXTRAPOLATION_ORDER 3
|
||||
&END QS
|
||||
&SCF
|
||||
SCF_GUESS ATOMIC
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME HFX_BASIS
|
||||
BASIS_SET_FILE_NAME HFX_BASIS
|
||||
BASIS_SET_FILE_NAME BASIS_ADMM
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
|
|
@ -10,8 +10,8 @@
|
|||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-12
|
||||
WF_INTERPOLATION PS
|
||||
EXTRAPOLATION_ORDER 3
|
||||
WF_INTERPOLATION PS
|
||||
EXTRAPOLATION_ORDER 3
|
||||
&END QS
|
||||
&AUXILIARY_DENSITY_MATRIX_METHOD
|
||||
METHOD BASIS_PROJECTION
|
||||
|
|
|
|||
|
|
@ -34,7 +34,7 @@
|
|||
bs_m 1 32
|
||||
bs_k 1 32
|
||||
bs_n 1 32
|
||||
&END
|
||||
&END
|
||||
&CP_DBCSR
|
||||
K 13800
|
||||
M 13800
|
||||
|
|
|
|||
|
|
@ -44,7 +44,7 @@
|
|||
ABC 216.832 216.832 216.832
|
||||
&END CELL
|
||||
!
|
||||
! coord_mol is directly derived from online available stmv.psf/stmv.pdb
|
||||
! coord_mol is directly derived from online available stmv.psf/stmv.pdb
|
||||
! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well.
|
||||
!
|
||||
&COORD
|
||||
|
|
@ -92,5 +92,5 @@
|
|||
OPTIMIZER LBFGS
|
||||
! use more iterations for added realism.
|
||||
MAX_ITER 1
|
||||
&END
|
||||
&END
|
||||
&END
|
||||
|
|
|
|||
720
data/BASIS_MINIX
720
data/BASIS_MINIX
|
|
@ -1086,618 +1086,618 @@ Kr minix
|
|||
5 2 2 1 1
|
||||
0.44300000000 1.0000000000
|
||||
|
||||
# rb (7s,6p,2d) / [5s,3p,2d]
|
||||
# rb (7s,6p,2d) / [5s,3p,2d]
|
||||
Rb minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
4.6687885071 0.29008526793
|
||||
2.9442428420 -0.67740090428
|
||||
0.58171262989 0.45712389487
|
||||
4.6687885071 0.29008526793
|
||||
2.9442428420 -0.67740090428
|
||||
0.58171262989 0.45712389487
|
||||
2 0 0 1 1
|
||||
0.45147933555 1.0000000000
|
||||
0.45147933555 1.0000000000
|
||||
3 0 0 1 1
|
||||
0.21604923532 1.0000000000
|
||||
0.21604923532 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.32088816526E-01 1.0000000000
|
||||
0.32088816526E-01 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.13833878175E-01 1.0000000000
|
||||
0.13833878175E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
5.5234179480 0.51234729472E-01
|
||||
3.4120149646 -0.17337025646
|
||||
0.76899021792 0.43339683188
|
||||
0.33088071786 0.55354332721
|
||||
5.5234179480 0.51234729472E-01
|
||||
3.4120149646 -0.17337025646
|
||||
0.76899021792 0.43339683188
|
||||
0.33088071786 0.55354332721
|
||||
3 1 1 1 1
|
||||
0.13423268441 1.0000000000
|
||||
0.13423268441 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.20642679613E-01 1.0000000000
|
||||
0.20642679613E-01 1.0000000000
|
||||
3 2 2 1 1
|
||||
0.2260000 1.0000000
|
||||
0.2260000 1.0000000
|
||||
4 2 2 1 1
|
||||
0.27432280711E-01 1.0000000000
|
||||
0.27432280711E-01 1.0000000000
|
||||
|
||||
# sr (6s,6p,5d) / [4s,3p,2d]
|
||||
Sr minix
|
||||
9
|
||||
1 0 0 3 1
|
||||
5.9276428767 0.19698765364
|
||||
3.0691274814 -0.64852205985
|
||||
0.70675488028 0.62064729022
|
||||
5.9276428767 0.19698765364
|
||||
3.0691274814 -0.64852205985
|
||||
0.70675488028 0.62064729022
|
||||
2 0 0 1 1
|
||||
0.33824024280 1.0000000000
|
||||
0.33824024280 1.0000000000
|
||||
3 0 0 1 1
|
||||
0.61768869200E-01 1.0000000000
|
||||
0.61768869200E-01 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.25767593093E-01 1.0000000000
|
||||
0.25767593093E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
2.4324720000 -0.37145059848
|
||||
1.6642340000 0.37856824234
|
||||
0.59455471858 0.59874487803
|
||||
0.26152621998 0.35314019512
|
||||
2.4324720000 -0.37145059848
|
||||
1.6642340000 0.37856824234
|
||||
0.59455471858 0.59874487803
|
||||
0.26152621998 0.35314019512
|
||||
3 1 1 1 1
|
||||
0.10258814042 1.0000000000
|
||||
0.10258814042 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.33223404030E-01 1.0000000000
|
||||
0.33223404030E-01 1.0000000000
|
||||
3 2 2 4 1
|
||||
3.6180810000 -0.75010000000E-02
|
||||
0.99665600000 0.10809800000
|
||||
0.39073500000 0.27854000000
|
||||
0.12277000000 0.47731800000
|
||||
3.6180810000 -0.75010000000E-02
|
||||
0.99665600000 0.10809800000
|
||||
0.39073500000 0.27854000000
|
||||
0.12277000000 0.47731800000
|
||||
4 2 2 1 1
|
||||
0.36655000000E-01 0.44818300000
|
||||
0.36655000000E-01 0.44818300000
|
||||
|
||||
# y (7s,6p,5d) / [5s,3p,2d]
|
||||
Y minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
5.1329580000 -1.3864845457
|
||||
4.2401920000 1.9459581166
|
||||
1.2982800000 0.44182603154
|
||||
5.1329580000 -1.3864845457
|
||||
4.2401920000 1.9459581166
|
||||
1.2982800000 0.44182603154
|
||||
2 0 0 1 1
|
||||
0.82904954347 1.0000000000
|
||||
0.82904954347 1.0000000000
|
||||
3 0 0 1 1
|
||||
0.34752758911 1.0000000000
|
||||
0.34752758911 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.68418878574E-01 1.0000000000
|
||||
0.68418878574E-01 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.27323992904E-01 1.0000000000
|
||||
0.27323992904E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
2.7279200000 -0.37249884911871
|
||||
1.9790500000 0.32572065995957
|
||||
0.79980886805 0.50094655502482
|
||||
0.38409397354 0.44385929492812
|
||||
2.7279200000 -0.37249884911871
|
||||
1.9790500000 0.32572065995957
|
||||
0.79980886805 0.50094655502482
|
||||
0.38409397354 0.44385929492812
|
||||
3 1 1 1 1
|
||||
0.16173582264 1.0000000000
|
||||
0.16173582264 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.0300000 1.0000000000
|
||||
0.0300000 1.0000000000
|
||||
3 2 2 4 1
|
||||
3.9030833060 -0.0098209792625124
|
||||
1.1363234302 0.19183629664092
|
||||
0.45617043877 0.40597788538820
|
||||
0.17470950748 0.43861485518224
|
||||
3.9030833060 -0.0098209792625124
|
||||
1.1363234302 0.19183629664092
|
||||
0.45617043877 0.40597788538820
|
||||
0.17470950748 0.43861485518224
|
||||
4 2 2 1 1
|
||||
0.61978796638E-01 1.0000000000
|
||||
0.61978796638E-01 1.0000000000
|
||||
|
||||
# zr (7s,6p,5d) / [5s,3p,2d]
|
||||
Zr minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
5.8737890000 0.54255558714
|
||||
4.2872700000 -0.95241333244
|
||||
1.4641370000 -0.13703926411
|
||||
5.8737890000 0.54255558714
|
||||
4.2872700000 -0.95241333244
|
||||
1.4641370000 -0.13703926411
|
||||
2 0 0 1 1
|
||||
0.83727682345 0.88521584390
|
||||
0.83727682345 0.88521584390
|
||||
3 0 0 1 1
|
||||
0.36849806511 1.0000000000
|
||||
0.36849806511 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.77806859124E-01 1.0000000000
|
||||
0.77806859124E-01 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.30273088330E-01 1.0000000000
|
||||
0.30273088330E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
2.8742240000 -0.46624086918
|
||||
2.1199010000 0.45883133891
|
||||
0.78845821105 0.58853912475
|
||||
0.36332579847 0.35822232244
|
||||
2.8742240000 -0.46624086918
|
||||
2.1199010000 0.45883133891
|
||||
0.78845821105 0.58853912475
|
||||
0.36332579847 0.35822232244
|
||||
3 1 1 1 1
|
||||
0.14951762021 1.0000000000
|
||||
0.14951762021 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.30000000000E-01 1.0000000000
|
||||
0.30000000000E-01 1.0000000000
|
||||
3 2 2 4 1
|
||||
4.2898623878 -0.12212868080E-01
|
||||
1.3615557498 0.19692423520
|
||||
0.56937550689 0.42057831659
|
||||
0.22674948677 0.42757027999
|
||||
4.2898623878 -0.12212868080E-01
|
||||
1.3615557498 0.19692423520
|
||||
0.56937550689 0.42057831659
|
||||
0.22674948677 0.42757027999
|
||||
4 2 2 1 1
|
||||
0.83011031631E-01 1.0000000000
|
||||
0.83011031631E-01 1.0000000000
|
||||
|
||||
# nb (7s,6p,5d) / [5s,3p,2d]
|
||||
Nb minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
6.5663010000 -0.94917907866
|
||||
4.5864380000 1.5736372883
|
||||
3.7537700000 0.36380422981
|
||||
6.5663010000 -0.94917907866
|
||||
4.5864380000 1.5736372883
|
||||
3.7537700000 0.36380422981
|
||||
2 0 0 1 1
|
||||
0.84187717437 1.0000000000
|
||||
0.84187717437 1.0000000000
|
||||
3 0 0 1 1
|
||||
0.38160666177 1.0000000000
|
||||
0.38160666177 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.85819911368E-01 1.0000000000
|
||||
0.85819911368E-01 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.32702330370E-01 1.0000000000
|
||||
0.32702330370E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
3.0700630000 -0.51025115881
|
||||
2.2379640000 0.53570598017
|
||||
0.80801969671 0.63102216351
|
||||
0.35783343432 0.30205908942
|
||||
3.0700630000 -0.51025115881
|
||||
2.2379640000 0.53570598017
|
||||
0.80801969671 0.63102216351
|
||||
0.35783343432 0.30205908942
|
||||
3 1 1 1 1
|
||||
0.13820085283 1.0000000000
|
||||
0.13820085283 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.0360000 1.0000000000
|
||||
0.0360000 1.0000000000
|
||||
3 2 2 4 1
|
||||
4.6170975867 -0.13574476955E-01
|
||||
1.5663438480 0.20374310496
|
||||
0.66952425826 0.42997453105
|
||||
0.27140946867 0.4179975484761
|
||||
4.6170975867 -0.13574476955E-01
|
||||
1.5663438480 0.20374310496
|
||||
0.66952425826 0.42997453105
|
||||
0.27140946867 0.4179975484761
|
||||
4 2 2 1 1
|
||||
0.10054426592 1.0000000000
|
||||
0.10054426592 1.0000000000
|
||||
|
||||
# mo (7s,6p,5d) / [5s,3p,2d]
|
||||
Mo minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
7.2033800000 -0.89310617237
|
||||
5.0522950000 1.6074095756
|
||||
2.9135330000 0.27804186088
|
||||
7.2033800000 -0.89310617237
|
||||
5.0522950000 1.6074095756
|
||||
2.9135330000 0.27804186088
|
||||
2 0 0 1 1
|
||||
0.97858218681 1.0000000000
|
||||
0.97858218681 1.0000000000
|
||||
3 0 0 1 1
|
||||
0.44369153753 1.0000000000
|
||||
0.44369153753 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.92150090705E-01 1.0000000000
|
||||
0.92150090705E-01 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.34802246935E-01 1.0000000000
|
||||
0.34802246935E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
3.1518660000 -0.71873040872
|
||||
2.4534820000 0.76442887870
|
||||
0.85030192180 0.64808585640
|
||||
0.36918237179 0.26792115234
|
||||
3.1518660000 -0.71873040872
|
||||
2.4534820000 0.76442887870
|
||||
0.85030192180 0.64808585640
|
||||
0.36918237179 0.26792115234
|
||||
3 1 1 1 1
|
||||
0.13490627460 1.0000000000
|
||||
0.13490627460 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.38200000000E-01 1.0000000000
|
||||
0.38200000000E-01 1.0000000000
|
||||
3 2 2 4 1
|
||||
5.0044445497 -0.21587364862E-01
|
||||
1.7736823324 0.20958680086
|
||||
0.76950591696 0.43730880599
|
||||
0.31530878939 0.41123927009
|
||||
5.0044445497 -0.21587364862E-01
|
||||
1.7736823324 0.20958680086
|
||||
0.76950591696 0.43730880599
|
||||
0.31530878939 0.41123927009
|
||||
4 2 2 1 1
|
||||
0.11754374390 1.0000000000
|
||||
0.11754374390 1.0000000000
|
||||
|
||||
# tc (7s,6p,5d) / [5s,3p,2d]
|
||||
Tc minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
7.4344020000 -1.1436289973
|
||||
5.5513270000 1.8752000559
|
||||
3.0230860000 0.23952854431
|
||||
7.4344020000 -1.1436289973
|
||||
5.5513270000 1.8752000559
|
||||
3.0230860000 0.23952854431
|
||||
2 0 0 1 1
|
||||
1.0647443990 1.0000000000
|
||||
1.0647443990 1.0000000000
|
||||
3 0 0 1 1
|
||||
0.48127808497 1.0000000000
|
||||
0.48127808497 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.98299016952E-01 1.0000000000
|
||||
0.98299016952E-01 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.36659977936E-01 1.0000000000
|
||||
0.36659977936E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
3.4490050000 -0.72277510434
|
||||
2.6927370000 0.76458962802
|
||||
0.94427370692 0.64533225171
|
||||
0.41348148619 0.27195668811
|
||||
3.4490050000 -0.72277510434
|
||||
2.6927370000 0.76458962802
|
||||
0.94427370692 0.64533225171
|
||||
0.41348148619 0.27195668811
|
||||
3 1 1 1 1
|
||||
0.15488152305 1.0000000000
|
||||
0.15488152305 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.40300000000E-01 1.0000000000
|
||||
0.40300000000E-01 1.0000000000
|
||||
3 2 2 4 1
|
||||
5.0906268699 -0.32176405405E-01
|
||||
2.0156178510 0.21280802536
|
||||
0.88113887240 0.44403309175
|
||||
0.36427094833 0.40796933085
|
||||
5.0906268699 -0.32176405405E-01
|
||||
2.0156178510 0.21280802536
|
||||
0.88113887240 0.44403309175
|
||||
0.36427094833 0.40796933085
|
||||
4 2 2 1 1
|
||||
0.13678402297 1.0000000000
|
||||
0.13678402297 1.0000000000
|
||||
|
||||
# ru (7s,6p,5d) -> [5s,3p,2d]
|
||||
Ru minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
7.9365700000 -1.1772083350
|
||||
5.9842450000 1.6197059592
|
||||
4.8822200000 0.51065807556
|
||||
7.9365700000 -1.1772083350
|
||||
5.9842450000 1.6197059592
|
||||
4.8822200000 0.51065807556
|
||||
2 0 0 1 1
|
||||
1.1031002163 1.0000000000
|
||||
1.1031002163 1.0000000000
|
||||
3 0 0 1 1
|
||||
0.49818875261 1.0000000000
|
||||
0.49818875261 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.10678711393 1.0000000000
|
||||
0.10678711393 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.39191775872E-01 1.0000000000
|
||||
0.39191775872E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
3.7546090000 -0.70777873563
|
||||
2.9165710000 0.74954391484
|
||||
1.0322209568 0.64660609645
|
||||
0.45249553774 0.27029086816
|
||||
3.7546090000 -0.70777873563
|
||||
2.9165710000 0.74954391484
|
||||
1.0322209568 0.64660609645
|
||||
0.45249553774 0.27029086816
|
||||
3 1 1 1 1
|
||||
0.16987042198 1.0000000000
|
||||
0.16987042198 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.43000000000E-01 1.0000000000
|
||||
0.43000000000E-01 1.0000000000
|
||||
3 2 2 4 1
|
||||
5.7341846619 -0.35266111560E-01
|
||||
2.2483686294 0.21802502222
|
||||
0.98376978359 0.44709565013
|
||||
0.40379445583 0.40371732508
|
||||
5.7341846619 -0.35266111560E-01
|
||||
2.2483686294 0.21802502222
|
||||
0.98376978359 0.44709565013
|
||||
0.40379445583 0.40371732508
|
||||
4 2 2 1 1
|
||||
0.14978618173 1.0000000000
|
||||
0.14978618173 1.0000000000
|
||||
|
||||
# rh (7s,6p,5d) / [5s,3p,2d]
|
||||
Rh minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
7.9177440000 0.14014042010165D+01
|
||||
6.8412070000 -0.17975072656312D+01
|
||||
2.9598400000 -0.16225754496571
|
||||
7.9177440000 0.14014042010165D+01
|
||||
6.8412070000 -0.17975072656312D+01
|
||||
2.9598400000 -0.16225754496571
|
||||
2 0 0 1 1
|
||||
1.3166643441 0.87495110714057
|
||||
1.3166643441 0.87495110714057
|
||||
3 0 0 1 1
|
||||
0.56907152172 1.0000000000
|
||||
0.56907152172 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.10059695193 1.0000000000
|
||||
0.10059695193 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.37071460798E-01 1.0000000000
|
||||
0.37071460798E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
4.1360790000 -0.55183328017626
|
||||
2.9462810000 0.61370533515352
|
||||
1.0792431924 0.64005434538256
|
||||
0.46611217769 0.25958050755066
|
||||
4.1360790000 -0.55183328017626
|
||||
2.9462810000 0.61370533515352
|
||||
1.0792431924 0.64005434538256
|
||||
0.46611217769 0.25958050755066
|
||||
3 1 1 1 1
|
||||
0.17453169991 1.0000000000
|
||||
0.17453169991 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.0410000 1.0000000000
|
||||
0.0410000 1.0000000000
|
||||
3 2 2 4 1
|
||||
6.8847131641 -0.15962387984517D-01
|
||||
2.3837304391 0.23047555828858
|
||||
1.0184384022 0.44075804027937
|
||||
0.39957494644 0.39567661995894
|
||||
6.8847131641 -0.15962387984517D-01
|
||||
2.3837304391 0.23047555828858
|
||||
1.0184384022 0.44075804027937
|
||||
0.39957494644 0.39567661995894
|
||||
4 2 2 1 1
|
||||
0.13951120264 1.0000000000
|
||||
0.13951120264 1.0000000000
|
||||
|
||||
# pd (7s,6p,5d) / [5s,3p,2d]
|
||||
Pd minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
8.4756400000 1.2392391076
|
||||
7.1657170000 -1.6563109970
|
||||
3.1821100000 -0.13178619060
|
||||
8.4756400000 1.2392391076
|
||||
7.1657170000 -1.6563109970
|
||||
3.1821100000 -0.13178619060
|
||||
2 0 0 1 1
|
||||
1.3973644196 1.0000000000
|
||||
1.3973644196 1.0000000000
|
||||
3 0 0 1 1
|
||||
0.60532955868 1.0000000000
|
||||
0.60532955868 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.10229514209 1.0000000000
|
||||
0.10229514209 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.37338972881E-01 1.0000000000
|
||||
0.37338972881E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
4.2460970000 -0.82324104973
|
||||
3.3925940000 0.87084659933
|
||||
1.1975891264 0.63512225791
|
||||
0.52673750585 0.27225338752
|
||||
4.2460970000 -0.82324104973
|
||||
3.3925940000 0.87084659933
|
||||
1.1975891264 0.63512225791
|
||||
0.52673750585 0.27225338752
|
||||
3 1 1 1 1
|
||||
0.20607094098 1.0000000000
|
||||
0.20607094098 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.37000000000E-01 1.0000000000
|
||||
0.37000000000E-01 1.0000000000
|
||||
3 2 2 4 1
|
||||
7.3613290985 -0.17199885828E-01
|
||||
2.6291037258 0.23313745275
|
||||
1.1292744634 0.44536385867
|
||||
0.44471659896 0.39293650406
|
||||
7.3613290985 -0.17199885828E-01
|
||||
2.6291037258 0.23313745275
|
||||
1.1292744634 0.44536385867
|
||||
0.44471659896 0.39293650406
|
||||
4 2 2 1 1
|
||||
0.15544893836 1.0000000000
|
||||
0.15544893836 1.0000000000
|
||||
|
||||
# ag (7s,6p,5d) / [5s,3p,2d]
|
||||
Ag minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
9.0884420000 -1.9808918797
|
||||
7.5407310000 2.7554513347
|
||||
2.7940050000 0.22715408381
|
||||
9.0884420000 -1.9808918797
|
||||
7.5407310000 2.7554513347
|
||||
2.7940050000 0.22715408381
|
||||
2 0 0 1 1
|
||||
1.4918135849 1.0000000000
|
||||
1.4918135849 1.0000000000
|
||||
3 0 0 1 1
|
||||
0.63579159445 1.0000000000
|
||||
0.63579159445 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.10368414161 1.0000000000
|
||||
0.10368414161 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.37460004363E-01 1.0000000000
|
||||
0.37460004363E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
4.4512400000 -0.99352103771
|
||||
3.6752630000 1.0500525237
|
||||
1.2610620905 0.64747532537
|
||||
0.54212477498 0.25621550723
|
||||
4.4512400000 -0.99352103771
|
||||
3.6752630000 1.0500525237
|
||||
1.2610620905 0.64747532537
|
||||
0.54212477498 0.25621550723
|
||||
3 1 1 1 1
|
||||
0.20221617026 1.0000000000
|
||||
0.20221617026 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.0412000 1.0000000000
|
||||
0.0412000 1.0000000000
|
||||
3 2 2 4 1
|
||||
7.7956672292 -0.17042912377E-01
|
||||
2.8926510238 0.23446154803
|
||||
1.2474273203 0.44765877533
|
||||
0.49313817671 0.39064954560
|
||||
7.7956672292 -0.17042912377E-01
|
||||
2.8926510238 0.23446154803
|
||||
1.2474273203 0.44765877533
|
||||
0.49313817671 0.39064954560
|
||||
4 2 2 1 1
|
||||
0.17285032603 1.0000000000
|
||||
0.17285032603 1.0000000000
|
||||
|
||||
# cd (7s,6p,5d) / [5s,3p,2d]
|
||||
Cd minix
|
||||
10
|
||||
1 0 0 3 1
|
||||
9.7270110000 -1.7930075316
|
||||
7.8375230000 2.6110318971
|
||||
5.0891940000 0.10748428949
|
||||
9.7270110000 -1.7930075316
|
||||
7.8375230000 2.6110318971
|
||||
5.0891940000 0.10748428949
|
||||
2 0 0 1 1
|
||||
1.4981738327 1.0000000000
|
||||
1.4981738327 1.0000000000
|
||||
3 0 0 1 1
|
||||
0.67281383129 1.0000000000
|
||||
0.67281383129 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.13297424875 1.0000000000
|
||||
0.13297424875 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.46915090488E-01 1.0000000000
|
||||
0.46915090488E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
4.7427160000 -1.0411923051
|
||||
3.9366550000 1.1003682332
|
||||
1.3569243142 0.65366639411
|
||||
0.58791569541 0.24632369113
|
||||
4.7427160000 -1.0411923051
|
||||
3.9366550000 1.1003682332
|
||||
1.3569243142 0.65366639411
|
||||
0.58791569541 0.24632369113
|
||||
3 1 1 1 1
|
||||
0.21371239619 1.0000000000
|
||||
0.21371239619 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.0516000 1.0000000000
|
||||
0.0516000 1.0000000000
|
||||
3 2 2 4 1
|
||||
7.8631040859 -0.21376239365E-01
|
||||
3.2935059133 0.22596399568
|
||||
1.4503676025 0.45294402972
|
||||
0.59373316766 0.39218971958231D+00
|
||||
7.8631040859 -0.21376239365E-01
|
||||
3.2935059133 0.22596399568
|
||||
1.4503676025 0.45294402972
|
||||
0.59373316766 0.39218971958231D+00
|
||||
4 2 2 1 1
|
||||
0.21760141520 1.0000000000
|
||||
0.21760141520 1.0000000000
|
||||
|
||||
# in (10s,7p,6d) / [4s,4p,2d]
|
||||
In minix
|
||||
10
|
||||
1 0 0 6 1
|
||||
283.52297445 0.70132141424E-03
|
||||
23.324282101 -0.90887432418E-01
|
||||
16.868026844 0.28096825177
|
||||
6.7866498137 -0.70697832452
|
||||
1.6782596016 0.98671644913
|
||||
0.78396870439 0.62568576302
|
||||
283.52297445 0.70132141424E-03
|
||||
23.324282101 -0.90887432418E-01
|
||||
16.868026844 0.28096825177
|
||||
6.7866498137 -0.70697832452
|
||||
1.6782596016 0.98671644913
|
||||
0.78396870439 0.62568576302
|
||||
2 0 0 2 1
|
||||
1.8276654775 -0.34151640249
|
||||
0.83753492534 -0.59696724334
|
||||
1.8276654775 -0.34151640249
|
||||
0.83753492534 -0.59696724334
|
||||
3 0 0 1 1
|
||||
0.16643068973 1.0000000000
|
||||
0.16643068973 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.61143742809E-01 1.0000000000
|
||||
0.61143742809E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
14.699191826 0.92248042349E-01
|
||||
8.8709038051 -0.32437029300
|
||||
1.1342905889 0.61162217018
|
||||
0.52667652433 0.17609640386
|
||||
14.699191826 0.92248042349E-01
|
||||
8.8709038051 -0.32437029300
|
||||
1.1342905889 0.61162217018
|
||||
0.52667652433 0.17609640386
|
||||
3 1 1 1 1
|
||||
2.3284433667 1.0000000000
|
||||
2.3284433667 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.16859144934 1.0000000000
|
||||
0.16859144934 1.0000000000
|
||||
5 1 1 1 1
|
||||
0.50070381081E-01 1.0000000000
|
||||
0.50070381081E-01 1.0000000000
|
||||
3 2 2 5 1
|
||||
31.378655926 0.54007004722E-02
|
||||
18.290046326 -0.11208558948E-01
|
||||
3.2551894590 0.30384519161
|
||||
1.3874842584 0.54078109979
|
||||
0.54248962672 0.38232680038
|
||||
31.378655926 0.54007004722E-02
|
||||
18.290046326 -0.11208558948E-01
|
||||
3.2551894590 0.30384519161
|
||||
1.3874842584 0.54078109979
|
||||
0.54248962672 0.38232680038
|
||||
4 2 2 1 1
|
||||
0.18000000000 1.0000000000
|
||||
0.18000000000 1.0000000000
|
||||
|
||||
# sn (10s,7p,6d) / [4s,4p,2d]
|
||||
Sn minix
|
||||
10
|
||||
1 0 0 6 1
|
||||
375.95156177 0.15224884228E-02
|
||||
23.661818008 -0.16776065030
|
||||
19.946281315 0.33989090393
|
||||
6.8240270454 -0.84441791529
|
||||
1.8771488722 0.92646952846
|
||||
0.82033199226 0.53091094490
|
||||
375.95156177 0.15224884228E-02
|
||||
23.661818008 -0.16776065030
|
||||
19.946281315 0.33989090393
|
||||
6.8240270454 -0.84441791529
|
||||
1.8771488722 0.92646952846
|
||||
0.82033199226 0.53091094490
|
||||
2 0 0 2 1
|
||||
10.341549887 -0.90331119154E-02
|
||||
1.3672524155 0.22980877714
|
||||
10.341549887 -0.90331119154E-02
|
||||
1.3672524155 0.22980877714
|
||||
3 0 0 1 1
|
||||
0.18314843823 1.0000000000
|
||||
0.18314843823 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.69547226146E-01 1.0000000000
|
||||
0.69547226146E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
21.293597748 0.37103218279E-01
|
||||
8.8171842499 -0.32351709661
|
||||
1.2347028371 0.83846760898
|
||||
0.57869142617 0.23294977050
|
||||
21.293597748 0.37103218279E-01
|
||||
8.8171842499 -0.32351709661
|
||||
1.2347028371 0.83846760898
|
||||
0.57869142617 0.23294977050
|
||||
3 1 1 1 1
|
||||
2.5084050284 1.0000000000
|
||||
2.5084050284 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.21298577719 1.0000000000
|
||||
0.21298577719 1.0000000000
|
||||
5 1 1 1 1
|
||||
0.67364584657E-01 1.0000000000
|
||||
0.67364584657E-01 1.0000000000
|
||||
3 2 2 5 1
|
||||
39.693023177 0.39185734275E-02
|
||||
20.852179275 -0.68210073667E-02
|
||||
3.6907832774 0.27938420495
|
||||
1.5849404530 0.52607409874
|
||||
0.62772693365 0.36149465348
|
||||
39.693023177 0.39185734275E-02
|
||||
20.852179275 -0.68210073667E-02
|
||||
3.6907832774 0.27938420495
|
||||
1.5849404530 0.52607409874
|
||||
0.62772693365 0.36149465348
|
||||
4 2 2 1 1
|
||||
0.20500000000 1.0000000000
|
||||
0.20500000000 1.0000000000
|
||||
|
||||
# sb (10s,7p,6d) / [4s,4p,2d]
|
||||
Sb minix
|
||||
10
|
||||
1 0 0 6 1
|
||||
372.76139166 0.15878057239E-02
|
||||
22.689478596 -0.15027605583
|
||||
18.391547037 0.35915813039
|
||||
7.6406271414 -0.74805091065
|
||||
1.9052000235 0.92017581656
|
||||
0.93007107773 0.46754079597
|
||||
372.76139166 0.15878057239E-02
|
||||
22.689478596 -0.15027605583
|
||||
18.391547037 0.35915813039
|
||||
7.6406271414 -0.74805091065
|
||||
1.9052000235 0.92017581656
|
||||
0.93007107773 0.46754079597
|
||||
2 0 0 2 1
|
||||
10.584496987 -0.14845336778E-01
|
||||
1.4680242769 0.35289492025
|
||||
10.584496987 -0.14845336778E-01
|
||||
1.4680242769 0.35289492025
|
||||
3 0 0 1 1
|
||||
0.21621190032 1.0000000000
|
||||
0.21621190032 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.83546307041E-01 1.0000000000
|
||||
0.83546307041E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
15.926550950 0.13206950012
|
||||
10.052739237 -0.41511149340
|
||||
1.2682183726 0.74197972626
|
||||
0.57196620929 0.15580772750
|
||||
15.926550950 0.13206950012
|
||||
10.052739237 -0.41511149340
|
||||
1.2682183726 0.74197972626
|
||||
0.57196620929 0.15580772750
|
||||
3 1 1 1 1
|
||||
2.6190751238 1.0000000000
|
||||
2.6190751238 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.25183282652 1.0000000000
|
||||
0.25183282652 1.0000000000
|
||||
5 1 1 1 1
|
||||
0.83389127684E-01 1.0000000000
|
||||
0.83389127684E-01 1.0000000000
|
||||
3 2 2 5 1
|
||||
45.485063360 0.32556415807E-02
|
||||
18.504059617 -0.54952972010E-02
|
||||
3.9156032308 0.27988806353
|
||||
1.7142196009 0.51273377761
|
||||
0.69675478242 0.33288802736
|
||||
45.485063360 0.32556415807E-02
|
||||
18.504059617 -0.54952972010E-02
|
||||
3.9156032308 0.27988806353
|
||||
1.7142196009 0.51273377761
|
||||
0.69675478242 0.33288802736
|
||||
4 2 2 1 1
|
||||
0.23060000000 1.0000000000
|
||||
0.23060000000 1.0000000000
|
||||
|
||||
# te (10s,7p,6d) / [4s,4p,2d]
|
||||
Te minix
|
||||
10
|
||||
1 0 0 6 1
|
||||
396.47954659 0.26307731203E-02
|
||||
21.919773309 -0.13203517066
|
||||
18.061271390 0.36203197834
|
||||
8.1403463241 -0.75591120276
|
||||
2.0705998798 0.79192928400
|
||||
0.97715185085 0.40558342540
|
||||
396.47954659 0.26307731203E-02
|
||||
21.919773309 -0.13203517066
|
||||
18.061271390 0.36203197834
|
||||
8.1403463241 -0.75591120276
|
||||
2.0705998798 0.79192928400
|
||||
0.97715185085 0.40558342540
|
||||
2 0 0 2 1
|
||||
11.263563841 -0.15212984183E-01
|
||||
1.6122696062 0.35202140517
|
||||
11.263563841 -0.15212984183E-01
|
||||
1.6122696062 0.35202140517
|
||||
3 0 0 1 1
|
||||
0.25095401705 1.0000000000
|
||||
0.25095401705 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.97478452576E-01 1.0000000000
|
||||
0.97478452576E-01 1.0000000000
|
||||
2 1 1 4 1
|
||||
17.479502221 0.11517799182
|
||||
10.433943171 -0.41205302672
|
||||
1.3623024763 0.78760578076
|
||||
0.59239616258 0.15283299018
|
||||
17.479502221 0.11517799182
|
||||
10.433943171 -0.41205302672
|
||||
1.3623024763 0.78760578076
|
||||
0.59239616258 0.15283299018
|
||||
3 1 1 1 1
|
||||
2.7961737670 1.0000000000
|
||||
2.7961737670 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.29766401026 1.0000000000
|
||||
0.29766401026 1.0000000000
|
||||
5 1 1 1 1
|
||||
0.96151090240E-01 1.0000000000
|
||||
0.96151090240E-01 1.0000000000
|
||||
3 2 2 5 1
|
||||
50.821835991 0.33763474774E-02
|
||||
18.884095378 -0.35221408938E-02
|
||||
4.2527304630 0.28254216065
|
||||
1.8757557092 0.52039372916
|
||||
0.77069282849 0.32213541689
|
||||
50.821835991 0.33763474774E-02
|
||||
18.884095378 -0.35221408938E-02
|
||||
4.2527304630 0.28254216065
|
||||
1.8757557092 0.52039372916
|
||||
0.77069282849 0.32213541689
|
||||
4 2 2 1 1
|
||||
0.25000000000 1.0000000000
|
||||
0.25000000000 1.0000000000
|
||||
|
||||
# i (10s,7p,6d) / [4s,4p,2d]
|
||||
# i (10s,7p,6d) / [4s,4p,2d]
|
||||
I minix
|
||||
10
|
||||
1 0 0 6 1
|
||||
445.90489176 0.20037290389E-02
|
||||
23.336842412 -0.14989397324
|
||||
19.583446104 0.36436474913
|
||||
8.5112089186 -0.75538138199
|
||||
2.1996161861 0.82816359356
|
||||
1.0668970454 0.42161048110
|
||||
445.90489176 0.20037290389E-02
|
||||
23.336842412 -0.14989397324
|
||||
19.583446104 0.36436474913
|
||||
8.5112089186 -0.75538138199
|
||||
2.1996161861 0.82816359356
|
||||
1.0668970454 0.42161048110
|
||||
2 0 0 2 1
|
||||
11.720547572 -0.16160234511E-01
|
||||
1.7625986449 0.35271525193
|
||||
11.720547572 -0.16160234511E-01
|
||||
1.7625986449 0.35271525193
|
||||
3 0 0 1 1
|
||||
0.28697476318 1.0000000000
|
||||
0.28697476318 1.0000000000
|
||||
4 0 0 1 1
|
||||
0.11227609607 1.0000000000
|
||||
0.11227609607 1.0000000000
|
||||
2 1 1 4 1
|
||||
20.499027254 0.77159335656E-01
|
||||
10.558754576 -0.38370372780
|
||||
1.5015895485 0.83554174719
|
||||
0.64597173095 0.16787259488
|
||||
20.499027254 0.77159335656E-01
|
||||
10.558754576 -0.38370372780
|
||||
1.5015895485 0.83554174719
|
||||
0.64597173095 0.16787259488
|
||||
3 1 1 1 1
|
||||
3.0288656771 1.0000000000
|
||||
3.0288656771 1.0000000000
|
||||
4 1 1 1 1
|
||||
0.34506591841 1.0000000000
|
||||
0.34506591841 1.0000000000
|
||||
5 1 1 1 1
|
||||
0.11134513813 1.0000000000
|
||||
0.11134513813 1.0000000000
|
||||
3 2 2 5 1
|
||||
51.235354920 0.40345130346E-02
|
||||
15.616239482 -0.50768108881E-02
|
||||
4.5266002139 0.29151065356
|
||||
2.0529808766 0.51145783605
|
||||
0.87640281623 0.31232025297
|
||||
51.235354920 0.40345130346E-02
|
||||
15.616239482 -0.50768108881E-02
|
||||
4.5266002139 0.29151065356
|
||||
2.0529808766 0.51145783605
|
||||
0.87640281623 0.31232025297
|
||||
4 2 2 1 1
|
||||
0.30900000000 1.0000000000
|
||||
0.30900000000 1.0000000000
|
||||
|
||||
# xe (11s,10p,8d,2f) / [6s,5p,3d,2f]
|
||||
Xe minix
|
||||
16
|
||||
1 0 0 5 1
|
||||
6420.2481656 0.25092173886E-03
|
||||
983.54530664 0.16251948178E-02
|
||||
219.43881364 0.46037106451E-02
|
||||
23.012587807 -0.14698707182
|
||||
18.048324490 0.57524870348
|
||||
6420.2481656 0.25092173886E-03
|
||||
983.54530664 0.16251948178E-02
|
||||
219.43881364 0.46037106451E-02
|
||||
23.012587807 -0.14698707182
|
||||
18.048324490 0.57524870348
|
||||
2 0 0 2 1
|
||||
11.752550163 0.66038420156
|
||||
6.2390917199 0.38470524721
|
||||
11.752550163 0.66038420156
|
||||
6.2390917199 0.38470524721
|
||||
3 0 0 1 1
|
||||
2.6257211320 1.0000000000
|
||||
2.6257211320 1.0000000000
|
||||
4 0 0 1 1
|
||||
1.2905042943 1.0000000000
|
||||
1.2905042943 1.0000000000
|
||||
5 0 0 1 1
|
||||
0.36204185060 1.0000000000
|
||||
0.36204185060 1.0000000000
|
||||
6 0 0 1 1
|
||||
0.14069888091 1.0000000000
|
||||
0.14069888091 1.0000000000
|
||||
2 1 1 3 1
|
||||
193.81432545 0.95394802497E-03
|
||||
21.725228086 0.57393353332E-01
|
||||
9.8891605641 -0.27974266640
|
||||
193.81432545 0.95394802497E-03
|
||||
21.725228086 0.57393353332E-01
|
||||
9.8891605641 -0.27974266640
|
||||
3 1 1 4 1
|
||||
13.960683826 -0.50950157807E-01
|
||||
4.0928947097 0.36669211800
|
||||
2.2546815460 0.72619456861
|
||||
1.1546596184 0.35555871740
|
||||
13.960683826 -0.50950157807E-01
|
||||
4.0928947097 0.36669211800
|
||||
2.2546815460 0.72619456861
|
||||
1.1546596184 0.35555871740
|
||||
4 1 1 1 1
|
||||
0.52321923128 1.0000000000
|
||||
0.52321923128 1.0000000000
|
||||
5 1 1 1 1
|
||||
0.21945569800 1.0000000000
|
||||
0.21945569800 1.0000000000
|
||||
6 1 1 1 1
|
||||
0.86158996836E-01 1.0000000000
|
||||
0.86158996836E-01 1.0000000000
|
||||
3 2 2 6 1
|
||||
135.60300038 0.81873543290E-03
|
||||
38.727062692 0.60897654151E-02
|
||||
15.377328089 -0.92782985596E-02
|
||||
5.2602537686 0.22890785589
|
||||
2.6590627424 0.44434407051
|
||||
1.2938205124 0.36029482992
|
||||
135.60300038 0.81873543290E-03
|
||||
38.727062692 0.60897654151E-02
|
||||
15.377328089 -0.92782985596E-02
|
||||
5.2602537686 0.22890785589
|
||||
2.6590627424 0.44434407051
|
||||
1.2938205124 0.36029482992
|
||||
4 2 2 1 1
|
||||
0.58050830139 1.0000000000
|
||||
0.58050830139 1.0000000000
|
||||
5 2 2 1 1
|
||||
0.18000000000 1.0000000000
|
||||
0.18000000000 1.0000000000
|
||||
4 3 3 1 1
|
||||
0.49652793 1.00000000
|
||||
0.49652793 1.00000000
|
||||
5 3 3 1 1
|
||||
2.5000000 1.0000000000
|
||||
2.5000000 1.0000000000
|
||||
|
||||
|
|
|
|||
1430
data/BASIS_pob
1430
data/BASIS_pob
File diff suppressed because it is too large
Load diff
6712
data/EMSL_BASIS_SETS
6712
data/EMSL_BASIS_SETS
File diff suppressed because it is too large
Load diff
|
|
@ -9,7 +9,7 @@
|
|||
METHOD_TYPE KOHN-SHAM
|
||||
RELATIVISTIC DKH(3)
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
|
|
|
|||
|
|
@ -5,7 +5,7 @@
|
|||
&ATOM
|
||||
ELEMENT Ba
|
||||
ELECTRON_CONFIGURATION [Xe] 6s2
|
||||
|
||||
|
||||
MAX_ANGULAR_MOMENTUM 3
|
||||
CALCULATE_STATES 7 6 5 4
|
||||
&METHOD
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@
|
|||
ATOMIC_NUMBER 4
|
||||
ELECTRON_CONFIGURATION CORE 1s2 2s2
|
||||
CORE none
|
||||
|
||||
|
||||
MAX_ANGULAR_MOMENTUM 2
|
||||
CALCULATE_STATES 2 2 2
|
||||
&METHOD
|
||||
|
|
|
|||
|
|
@ -20,6 +20,6 @@
|
|||
NUM_GTO 8 6 4
|
||||
S_EXPONENTS 0.2 0.5 1.25 4.0 12.0 40.0 100. 500.
|
||||
P_EXPONENTS 0.2 0.6 1.80 5.4 16.0 50.0
|
||||
D_EXPONENTS 0.5 1.5 4.5 12.0
|
||||
D_EXPONENTS 0.5 1.5 4.5 12.0
|
||||
&END AE_BASIS
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -19,7 +19,7 @@
|
|||
EPS_DIIS 100.
|
||||
N_DIIS 6
|
||||
&END OPTIMIZATION
|
||||
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GEOMETRICAL_GTO
|
||||
NUM_GTO 10 10 5 5
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
METHOD_TYPE KOHN-SHAM
|
||||
RELATIVISTIC DKH(3)
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END BECKE88
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
METHOD_TYPE KOHN-SHAM
|
||||
RELATIVISTIC ZORA(MP)
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&PBE
|
||||
&END PBE
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
METHOD_TYPE KOHN-SHAM
|
||||
RELATIVISTIC ZORA(MP)
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&XALPHA
|
||||
XA 0.75
|
||||
&END XALPHA
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
METHOD_TYPE KOHN-SHAM
|
||||
RELATIVISTIC ZORA(MP)
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&VWN
|
||||
&END VWN
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
METHOD_TYPE KOHN-SHAM
|
||||
RELATIVISTIC ZORA(MP)
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&XALPHA
|
||||
&END XALPHA
|
||||
&PZ81
|
||||
|
|
|
|||
|
|
@ -10,11 +10,11 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END BECKE88
|
||||
&LYP
|
||||
&END LYP
|
||||
&LYP
|
||||
&END LYP
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
|
|
|
|||
|
|
@ -11,15 +11,15 @@
|
|||
METHOD_TYPE KOHN-SHAM
|
||||
RELATIVISTIC ZORA(MP)
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GAUSSIAN
|
||||
BASIS_TYPE GAUSSIAN
|
||||
NUM_GTO 12 10 5
|
||||
S_EXPONENTS 100000. 20000. 5000.0 500.00 100.00 24.000 8.317 4.442 1.953 0.775 0.266 0.073
|
||||
P_EXPONENTS 5000.0 500.00 100.00 24.000 8.317 4.442 1.953 0.775 0.266 0.073
|
||||
D_EXPONENTS 8.317 4.442 1.953 0.775 0.266
|
||||
D_EXPONENTS 8.317 4.442 1.953 0.775 0.266
|
||||
&END AE_BASIS
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@
|
|||
ELECTRON_CONFIGURATION [Rn] 5f12 7s2
|
||||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
RELATIVISTIC OFF
|
||||
RELATIVISTIC OFF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PADE
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
|
|||
|
|
@ -20,6 +20,6 @@
|
|||
S_EXPONENTS 0.05 0.20 0.40 0.80 2.00 20.0 200.0 2000.0 4000.0 10000.
|
||||
P_EXPONENTS 0.05 0.20 0.40 0.80 2.00 20.0 200.0 2000.0
|
||||
D_EXPONENTS 0.20 0.40 0.80 2.00 6.0 20.0
|
||||
F_EXPONENTS 0.20 0.80 2.00 6.00
|
||||
F_EXPONENTS 0.20 0.80 2.00 6.00
|
||||
&END AE_BASIS
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&OPTX
|
||||
&END OPTX
|
||||
&CS1
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE97
|
||||
PARAMETRIZATION B97GRIMME
|
||||
&END BECKE97
|
||||
|
|
|
|||
|
|
@ -3,12 +3,12 @@
|
|||
PROGRAM_NAME ATOM
|
||||
&END GLOBAL
|
||||
&ATOM
|
||||
ELEMENT Kr
|
||||
ELEMENT Kr
|
||||
ELECTRON_CONFIGURATION [Kr]
|
||||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
METHOD_TYPE KOHN-SHAM
|
||||
RELATIVISTIC DKH(0)
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&VWN
|
||||
&END VWN
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
|
|||
|
|
@ -19,7 +19,7 @@
|
|||
&END OPTIMIZATION
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GEOMETRICAL_GTO
|
||||
NUM_GTO 14 14 10
|
||||
NUM_GTO 14 14 10
|
||||
START_INDEX 0 0 4
|
||||
&END AE_BASIS
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
PROGRAM_NAME ATOM
|
||||
&END GLOBAL
|
||||
&ATOM
|
||||
ELEMENT Ne
|
||||
ELEMENT Ne
|
||||
ELECTRON_CONFIGURATION [Ne]
|
||||
&METHOD
|
||||
METHOD_TYPE HARTREE-FOCK
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE97
|
||||
PARAMETRIZATION B97GRIMME
|
||||
&END BECKE97
|
||||
|
|
|
|||
|
|
@ -5,8 +5,8 @@
|
|||
&ATOM
|
||||
ELEMENT Rn
|
||||
ELECTRON_CONFIGURATION [Rn]
|
||||
COULOMB_INTEGRALS NUMERIC
|
||||
EXCHANGE_INTEGRALS NUMERIC
|
||||
COULOMB_INTEGRALS NUMERIC
|
||||
EXCHANGE_INTEGRALS NUMERIC
|
||||
&METHOD
|
||||
METHOD_TYPE HARTREE-FOCK
|
||||
&END METHOD
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
|
|
|
|||
|
|
@ -11,6 +11,6 @@
|
|||
&END METHOD
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GEOMETRICAL_GTO
|
||||
NUM_GTO 10 10 10
|
||||
NUM_GTO 10 10 10
|
||||
&END AE_BASIS
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -20,13 +20,13 @@
|
|||
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-8
|
||||
&END
|
||||
&END
|
||||
|
||||
&PRINT
|
||||
&ADMM
|
||||
&ADMM_BASIS
|
||||
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
|
||||
BASIS_TYPE CONTRACTED_GTO
|
||||
BASIS_TYPE CONTRACTED_GTO
|
||||
BASIS_SET 3-21Gx
|
||||
&END ADMM_BASIS
|
||||
&END ADMM
|
||||
|
|
@ -34,7 +34,7 @@
|
|||
|
||||
&AE_BASIS
|
||||
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
|
||||
BASIS_TYPE CONTRACTED_GTO
|
||||
BASIS_TYPE CONTRACTED_GTO
|
||||
BASIS_SET aug-cc-pVTZ
|
||||
&END AE_BASIS
|
||||
|
||||
|
|
|
|||
|
|
@ -9,11 +9,11 @@
|
|||
&METHOD
|
||||
METHOD_TYPE UKS
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END BECKE88
|
||||
&LYP
|
||||
&END LYP
|
||||
&LYP
|
||||
&END LYP
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
|
|
|
|||
|
|
@ -9,11 +9,11 @@
|
|||
&METHOD
|
||||
METHOD_TYPE UKS
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END BECKE88
|
||||
&LYP
|
||||
&END LYP
|
||||
&LYP
|
||||
&END LYP
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
|
|
|
|||
|
|
@ -9,11 +9,11 @@
|
|||
&METHOD
|
||||
METHOD_TYPE UKS
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END BECKE88
|
||||
&LYP
|
||||
&END LYP
|
||||
&LYP
|
||||
&END LYP
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
|
|
|
|||
|
|
@ -9,11 +9,11 @@
|
|||
&METHOD
|
||||
METHOD_TYPE UKS
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END BECKE88
|
||||
&LYP
|
||||
&END LYP
|
||||
&LYP
|
||||
&END LYP
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
|
|
|
|||
|
|
@ -9,11 +9,11 @@
|
|||
&METHOD
|
||||
METHOD_TYPE UKS
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&BECKE88
|
||||
&END BECKE88
|
||||
&LYP
|
||||
&END LYP
|
||||
&LYP
|
||||
&END LYP
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
|
|
|
|||
|
|
@ -11,7 +11,7 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&PBE
|
||||
&END
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
@ -19,7 +19,7 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-8
|
||||
&END
|
||||
&END
|
||||
&PP_BASIS
|
||||
NUM_GTO 6 6 6
|
||||
S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010
|
||||
|
|
@ -39,7 +39,7 @@
|
|||
2.86457842
|
||||
0.38059720 2 -15.53165455 13.58045054
|
||||
-15.39878349
|
||||
&END
|
||||
&END
|
||||
CONFINEMENT_TYPE POLYNOM
|
||||
CONFINEMENT 0.5 22.32 2.0
|
||||
&END POTENTIAL
|
||||
|
|
|
|||
|
|
@ -11,7 +11,7 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&PBE
|
||||
&END
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
@ -19,12 +19,12 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-8
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&RESPONSE_BASIS
|
||||
DERIVATIVES 1
|
||||
&END
|
||||
&END
|
||||
&END
|
||||
&END
|
||||
&PP_BASIS
|
||||
NUM_GTO 6 6 6
|
||||
S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010
|
||||
|
|
@ -44,7 +44,7 @@
|
|||
2.86457842
|
||||
0.38059720 2 -15.53165455 13.58045054
|
||||
-15.39878349
|
||||
&END
|
||||
&END
|
||||
CONFINEMENT_TYPE POLYNOM
|
||||
CONFINEMENT 0.5 22.32 2.0
|
||||
&END POTENTIAL
|
||||
|
|
|
|||
|
|
@ -11,7 +11,7 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&XC_FUNCTIONAL
|
||||
&PBE
|
||||
&END
|
||||
&END XC_FUNCTIONAL
|
||||
|
|
@ -19,7 +19,7 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-8
|
||||
&END
|
||||
&END
|
||||
&PP_BASIS
|
||||
NUM_GTO 6 6 6
|
||||
S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010
|
||||
|
|
@ -39,7 +39,7 @@
|
|||
2.86457842
|
||||
0.38059720 2 -15.53165455 13.58045054
|
||||
-15.39878349
|
||||
&END
|
||||
&END
|
||||
CONFINEMENT_TYPE POLYNOM
|
||||
CONFINEMENT 0.5 20.00 4.5
|
||||
&END POTENTIAL
|
||||
|
|
|
|||
|
|
@ -14,13 +14,13 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-12
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE SLATER
|
||||
NUM_SLATER 1 0 0 0
|
||||
S_EXPONENTS 1.6875
|
||||
S_QUANTUM_NUMBERS 1
|
||||
S_QUANTUM_NUMBERS 1
|
||||
&END AE_BASIS
|
||||
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@
|
|||
|
||||
RUN_TYPE ENERGY
|
||||
|
||||
ELECTRON_CONFIGURATION 1s2 2s2 2p6 3s2 3p6
|
||||
ELECTRON_CONFIGURATION 1s2 2s2 2p6 3s2 3p6
|
||||
MAX_ANGULAR_MOMENTUM 1
|
||||
|
||||
&METHOD
|
||||
|
|
@ -18,7 +18,7 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-12
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE SLATER
|
||||
|
|
|
|||
|
|
@ -12,19 +12,19 @@
|
|||
&METHOD
|
||||
METHOD_TYPE HARTREE-FOCK
|
||||
&END METHOD
|
||||
&POTENTIAL
|
||||
&POTENTIAL
|
||||
CONFINEMENT_TYPE POLYNOM
|
||||
CONFINEMENT 1.0 5.0 4.324
|
||||
&END POTENTIAL
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-12
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE SLATER
|
||||
NUM_SLATER 1 0 0 0
|
||||
S_EXPONENTS 1.6875
|
||||
S_QUANTUM_NUMBERS 1
|
||||
S_QUANTUM_NUMBERS 1
|
||||
&END AE_BASIS
|
||||
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
PROGRAM_NAME ATOM
|
||||
&END GLOBAL
|
||||
&ATOM
|
||||
ELEMENT F
|
||||
ELEMENT F
|
||||
|
||||
RUN_TYPE ENERGY
|
||||
|
||||
|
|
@ -21,7 +21,7 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-10
|
||||
&END
|
||||
&END
|
||||
&POTENTIAL
|
||||
PSEUDO_TYPE GTH
|
||||
POTENTIAL_NAME GTH-PADE-q7
|
||||
|
|
@ -30,10 +30,10 @@
|
|||
GRID_POINTS 3000
|
||||
BASIS_TYPE SLATER
|
||||
NUM_SLATER 6 6 0 0
|
||||
S_EXPONENTS 3.0 6.0 3.0 6.0 3.0 6.0
|
||||
S_EXPONENTS 3.0 6.0 3.0 6.0 3.0 6.0
|
||||
S_QUANTUM_NUMBERS 2 2 3 3 4 4
|
||||
P_EXPONENTS 3.0 6.0 3.0 6.0 3.0 6.0
|
||||
P_QUANTUM_NUMBERS 2 2 3 3 4 4
|
||||
P_QUANTUM_NUMBERS 2 2 3 3 4 4
|
||||
&END PP_BASIS
|
||||
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -12,19 +12,19 @@
|
|||
&METHOD
|
||||
METHOD_TYPE HARTREE-FOCK
|
||||
&END METHOD
|
||||
&POTENTIAL
|
||||
&POTENTIAL
|
||||
CONFINEMENT_TYPE POLYNOM
|
||||
CONFINEMENT 1.0 5.0 4
|
||||
&END POTENTIAL
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-12
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE SLATER
|
||||
NUM_SLATER 1 0 0 0
|
||||
S_EXPONENTS 1.6875
|
||||
S_QUANTUM_NUMBERS 1
|
||||
S_QUANTUM_NUMBERS 1
|
||||
&END AE_BASIS
|
||||
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
PROGRAM_NAME ATOM
|
||||
&END GLOBAL
|
||||
&ATOM
|
||||
ELEMENT F
|
||||
ELEMENT F
|
||||
|
||||
RUN_TYPE ENERGY
|
||||
|
||||
|
|
@ -11,7 +11,7 @@
|
|||
MAX_ANGULAR_MOMENTUM 1
|
||||
|
||||
&METHOD
|
||||
METHOD_TYPE UKS
|
||||
METHOD_TYPE UKS
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&PBE
|
||||
|
|
@ -21,7 +21,7 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-12
|
||||
&END
|
||||
&END
|
||||
&POTENTIAL
|
||||
PSEUDO_TYPE GTH
|
||||
POTENTIAL_NAME GTH-PADE-q7
|
||||
|
|
@ -33,7 +33,7 @@
|
|||
S_EXPONENTS 8.7
|
||||
S_QUANTUM_NUMBERS 2
|
||||
P_EXPONENTS 2.6
|
||||
P_QUANTUM_NUMBERS 2
|
||||
P_QUANTUM_NUMBERS 2
|
||||
&END PP_BASIS
|
||||
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@
|
|||
|
||||
RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION
|
||||
|
||||
ELECTRON_CONFIGURATION 1s2
|
||||
ELECTRON_CONFIGURATION 1s2
|
||||
CORE none
|
||||
MAX_ANGULAR_MOMENTUM 0
|
||||
|
||||
|
|
@ -19,7 +19,7 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-10
|
||||
&END
|
||||
&END
|
||||
&POTENTIAL
|
||||
PSEUDO_TYPE GTH
|
||||
POTENTIAL_NAME GTH-PADE-q2
|
||||
|
|
@ -28,14 +28,14 @@
|
|||
&AE_BASIS
|
||||
BASIS_TYPE SLATER
|
||||
NUM_SLATER 1 0 0 0
|
||||
S_EXPONENTS 1.6875
|
||||
S_QUANTUM_NUMBERS 1
|
||||
S_EXPONENTS 1.6875
|
||||
S_QUANTUM_NUMBERS 1
|
||||
&END AE_BASIS
|
||||
&PP_BASIS
|
||||
BASIS_TYPE SLATER
|
||||
NUM_SLATER 1 0 0 0
|
||||
S_EXPONENTS 1.6875
|
||||
S_QUANTUM_NUMBERS 1
|
||||
S_EXPONENTS 1.6875
|
||||
S_QUANTUM_NUMBERS 1
|
||||
&END PP_BASIS
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-12
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE SLATER
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@
|
|||
|
||||
RUN_TYPE BASIS_OPTIMIZATION
|
||||
|
||||
ELECTRON_CONFIGURATION CORE 2s1
|
||||
ELECTRON_CONFIGURATION CORE 2s1
|
||||
CORE [He]
|
||||
MAX_ANGULAR_MOMENTUM 0
|
||||
|
||||
|
|
@ -25,7 +25,7 @@
|
|||
&END POTENTIAL
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-12
|
||||
&END
|
||||
&END
|
||||
|
||||
&PP_BASIS
|
||||
BASIS_TYPE SLATER
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@
|
|||
|
||||
RUN_TYPE BASIS_OPTIMIZATION
|
||||
|
||||
ELECTRON_CONFIGURATION 1s2 2s2 2p6 3s2 3p6
|
||||
ELECTRON_CONFIGURATION 1s2 2s2 2p6 3s2 3p6
|
||||
MAX_ANGULAR_MOMENTUM 1
|
||||
|
||||
&METHOD
|
||||
|
|
@ -14,7 +14,7 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-12
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE SLATER
|
||||
|
|
|
|||
|
|
@ -18,11 +18,11 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-5
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GEOMETRICAL_GTO
|
||||
|
|
@ -38,7 +38,7 @@
|
|||
0.315416720946 2 -8.867310835419 1.255274898432
|
||||
1
|
||||
0.301022699841 1 9.800186386978
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -18,11 +18,11 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-8
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GEOMETRICAL_GTO
|
||||
|
|
@ -38,7 +38,7 @@
|
|||
0.315416720946 2 -8.867310835419 1.255274898432
|
||||
1
|
||||
0.301022699841 1 9.800186386978
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -39,11 +39,11 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-5
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GEOMETRICAL_GTO
|
||||
|
|
@ -59,7 +59,7 @@
|
|||
0.34132429077451 2 -8.80718092549534 1.52847463180286
|
||||
1
|
||||
0.30469028571068 1 10.48213397416584
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -35,11 +35,11 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-5
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GEOMETRICAL_GTO
|
||||
|
|
@ -55,7 +55,7 @@
|
|||
0.34132429077451 2 -8.80718092549534 1.52847463180286
|
||||
1
|
||||
0.30469028571068 1 10.48213397416584
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -35,11 +35,11 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-5
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GEOMETRICAL_GTO
|
||||
|
|
@ -55,7 +55,7 @@
|
|||
0.34132429077451 2 -8.80718092549534 1.52847463180286
|
||||
1
|
||||
0.30469028571068 1 10.48213397416584
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
|
|
|
|||
|
|
@ -19,7 +19,7 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-8
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&UPF_FILE
|
||||
FILENAME ./C_HGH_NLCC.UPF
|
||||
|
|
@ -36,7 +36,7 @@
|
|||
2
|
||||
0.30228391 1 9.57595383
|
||||
0.36878252 1 -0.00996437
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -21,7 +21,7 @@
|
|||
&OPTIMIZATION
|
||||
MAX_ITER 100
|
||||
EPS_SCF 1.e-8
|
||||
&END
|
||||
&END
|
||||
|
||||
&POTENTIAL
|
||||
PSEUDO_TYPE GTH
|
||||
|
|
@ -33,7 +33,7 @@
|
|||
2
|
||||
0.30228391 1 9.57595383
|
||||
0.36878252 1 -0.00996437
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&END ATOM
|
||||
|
|
|
|||
|
|
@ -21,7 +21,7 @@
|
|||
&OPTIMIZATION
|
||||
MAX_ITER 100
|
||||
EPS_SCF 1.e-8
|
||||
&END
|
||||
&END
|
||||
|
||||
&POTENTIAL
|
||||
PSEUDO_TYPE GTH
|
||||
|
|
@ -33,7 +33,7 @@
|
|||
2
|
||||
0.30228391 1 9.57595383
|
||||
0.36878252 1 -0.00996437
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -21,7 +21,7 @@
|
|||
&OPTIMIZATION
|
||||
MAX_ITER 100
|
||||
EPS_SCF 1.e-6
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
GRID_POINTS 200
|
||||
|
|
@ -37,7 +37,7 @@
|
|||
2
|
||||
0.30228391 1 9.57595383
|
||||
0.36878252 1 -0.00996437
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -38,7 +38,7 @@
|
|||
1
|
||||
0.20000000 2 -4.19596147 0.73049821
|
||||
0
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -26,11 +26,11 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-10
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GEOMETRICAL_GTO
|
||||
|
|
@ -46,7 +46,7 @@
|
|||
0.241474531885 2 -16.691805741058 2.494605958440
|
||||
1
|
||||
0.220838245905 1 18.355844903927
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -23,11 +23,11 @@
|
|||
&END METHOD
|
||||
&OPTIMIZATION
|
||||
EPS_SCF 1.e-05
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
&BASIS_SET
|
||||
&END
|
||||
&END
|
||||
|
||||
&AE_BASIS
|
||||
BASIS_TYPE GEOMETRICAL_GTO
|
||||
|
|
@ -45,7 +45,7 @@
|
|||
2
|
||||
0.22095592 1 18.33745811
|
||||
0.21133247 0
|
||||
&END
|
||||
&END
|
||||
&END POTENTIAL
|
||||
|
||||
&POWELL
|
||||
|
|
|
|||
|
|
@ -22,7 +22,7 @@
|
|||
&OPTIMIZATION
|
||||
MAX_ITER 100
|
||||
EPS_SCF 1.e-6
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&POTENTIAL
|
||||
&END POTENTIAL
|
||||
|
|
@ -36,7 +36,7 @@
|
|||
C nelec 2
|
||||
C ul
|
||||
2 1.000000000 0.000000000
|
||||
C S
|
||||
C S
|
||||
2 6.401052000 33.121638000
|
||||
C P
|
||||
2 7.307747000 -1.986257000
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
PROGRAM_NAME ATOM
|
||||
&END GLOBAL
|
||||
&ATOM
|
||||
ELEMENT C
|
||||
ELEMENT C
|
||||
|
||||
RUN_TYPE ENERGY
|
||||
|
||||
|
|
@ -22,7 +22,7 @@
|
|||
&OPTIMIZATION
|
||||
MAX_ITER 100
|
||||
EPS_SCF 1.e-6
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&POTENTIAL
|
||||
&END POTENTIAL
|
||||
|
|
|
|||
|
|
@ -22,7 +22,7 @@
|
|||
&OPTIMIZATION
|
||||
MAX_ITER 100
|
||||
EPS_SCF 1.e-6
|
||||
&END
|
||||
&END
|
||||
&PRINT
|
||||
&POTENTIAL
|
||||
&END POTENTIAL
|
||||
|
|
|
|||
|
|
@ -22,7 +22,7 @@
|
|||
&OPTIMIZATION
|
||||
MAX_ITER 100
|
||||
EPS_SCF 1.e-6
|
||||
&END
|
||||
&END
|
||||
|
||||
&POTENTIAL
|
||||
PSEUDO_TYPE UPF
|
||||
|
|
|
|||
|
|
@ -22,7 +22,7 @@
|
|||
&OPTIMIZATION
|
||||
MAX_ITER 100
|
||||
EPS_SCF 1.e-6
|
||||
&END
|
||||
&END
|
||||
|
||||
&POTENTIAL
|
||||
PSEUDO_TYPE UPF
|
||||
|
|
|
|||
|
|
@ -37,10 +37,10 @@
|
|||
PERIODIC NONE
|
||||
&END CELL
|
||||
&COORD
|
||||
O 0.051368 0.000000 0.000000
|
||||
C 1.278612 0.000000 0.000000
|
||||
H 1.870460 0.939607 0.000000
|
||||
H 1.870460 -0.939607 0.000000
|
||||
O 0.051368 0.000000 0.000000
|
||||
C 1.278612 0.000000 0.000000
|
||||
H 1.870460 0.939607 0.000000
|
||||
H 1.870460 -0.939607 0.000000
|
||||
&END COORD
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -37,10 +37,10 @@
|
|||
PERIODIC NONE
|
||||
&END CELL
|
||||
&COORD
|
||||
O 0.051368 0.000000 0.000000
|
||||
C 1.278612 0.000000 0.000000
|
||||
H 1.870460 0.939607 0.000000
|
||||
H 1.870460 -0.939607 0.000000
|
||||
O 0.051368 0.000000 0.000000
|
||||
C 1.278612 0.000000 0.000000
|
||||
H 1.870460 0.939607 0.000000
|
||||
H 1.870460 -0.939607 0.000000
|
||||
&END COORD
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -43,10 +43,10 @@
|
|||
ABC 5.0 5.0 5.0
|
||||
&END CELL
|
||||
&COORD
|
||||
O 0.051368 0.000000 0.000000
|
||||
C 1.278612 0.000000 0.000000
|
||||
H 1.870460 0.939607 0.000000
|
||||
H 1.870460 -0.939607 0.000000
|
||||
O 0.051368 0.000000 0.000000
|
||||
C 1.278612 0.000000 0.000000
|
||||
H 1.870460 0.939607 0.000000
|
||||
H 1.870460 -0.939607 0.000000
|
||||
&END COORD
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -44,10 +44,10 @@
|
|||
PERIODIC NONE
|
||||
&END CELL
|
||||
&COORD
|
||||
O 0.051368 0.000000 0.000000
|
||||
C 1.278612 0.000000 0.000000
|
||||
H 1.870460 0.939607 0.000000
|
||||
H 1.870460 -0.939607 0.000000
|
||||
O 0.051368 0.000000 0.000000
|
||||
C 1.278612 0.000000 0.000000
|
||||
H 1.870460 0.939607 0.000000
|
||||
H 1.870460 -0.939607 0.000000
|
||||
&END COORD
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -11,7 +11,7 @@
|
|||
&DFTB
|
||||
SELF_CONSISTENT F
|
||||
DISPERSION T
|
||||
ORTHOGONAL_BASIS F
|
||||
ORTHOGONAL_BASIS F
|
||||
&PARAMETER
|
||||
PARAM_FILE_PATH DFTB/nonscc
|
||||
SK_FILE Mo Mo momo
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@
|
|||
&DFTB
|
||||
SELF_CONSISTENT F
|
||||
DISPERSION T
|
||||
ORTHOGONAL_BASIS F
|
||||
ORTHOGONAL_BASIS F
|
||||
&PARAMETER
|
||||
PARAM_FILE_PATH DFTB/nonscc
|
||||
SK_FILE Mo Mo momo
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@
|
|||
&DFTB
|
||||
SELF_CONSISTENT F
|
||||
DISPERSION F
|
||||
ORTHOGONAL_BASIS F
|
||||
ORTHOGONAL_BASIS F
|
||||
&PARAMETER
|
||||
PARAM_FILE_PATH DFTB/nonscc
|
||||
PARAM_FILE_NAME nonscc_parameter
|
||||
|
|
@ -42,10 +42,10 @@
|
|||
PERIODIC NONE
|
||||
&END CELL
|
||||
&COORD
|
||||
O 0.051368 0.000000 0.000000
|
||||
C 1.278612 0.000000 0.000000
|
||||
H 1.870460 0.939607 0.000000
|
||||
H 1.870460 -0.939607 0.000000
|
||||
O 0.051368 0.000000 0.000000
|
||||
C 1.278612 0.000000 0.000000
|
||||
H 1.870460 0.939607 0.000000
|
||||
H 1.870460 -0.939607 0.000000
|
||||
&END COORD
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
|
|||
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Loading…
Add table
Add a link
Reference in a new issue