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ion-pair.inp
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ion-pair.inp
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&GLOBAL
PREFERRED_DIAG_LIBRARY SCALAPACK
PRINT_LEVEL LOW
PROJECT ion-pair
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&ALMO_SCF
ALMO_ALGORITHM PCG
ALMO_SCF_GUESS MOLECULAR
DELOCALIZE_METHOD XALMO_SCF
EPS_FILTER 1.0E-8
XALMO_R_CUTOFF_FACTOR 1.6
&ALMO_OPTIMIZER_PCG
CONJUGATOR POLAK_RIBIERE
EPS_ERROR 5.0E-4
LIN_SEARCH_EPS_ERROR 0.05
LIN_SEARCH_STEP_SIZE_GUESS 0.1
MAX_ITER 50
MAX_ITER_OUTER_LOOP 5
PRECONDITIONER DEFAULT
&END ALMO_OPTIMIZER_PCG
&XALMO_OPTIMIZER_PCG
CONJUGATOR POLAK_RIBIERE
EPS_ERROR 5.0E-4
LIN_SEARCH_EPS_ERROR 0.05
LIN_SEARCH_STEP_SIZE_GUESS 0.1
MAX_ITER 100
MAX_ITER_OUTER_LOOP 0
PRECONDITIONER DEFAULT
&END XALMO_OPTIMIZER_PCG
&END ALMO_SCF
&MGRID
CUTOFF 200 ! 320
NGRIDS 4
&END MGRID
&PRINT
&MULLIKEN
&END MULLIKEN
&END PRINT
&QS
ALMO_SCF T
EPS_DEFAULT 1.0E-8 ! 1.0E-12
&END QS
&SCF
EPS_SCF 5.0E-3
MAX_SCF 20
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
EPS_SCF 5.0E-3
MAX_SCF 2
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
A [nm] 1.100 0.000 0.000
B [nm] 0.000 0.800 0.000
C [nm] 0.000 0.000 0.800
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
H -4.8339540451 1.3088763937 -1.3886242250 MOL1
C -3.7679148195 1.5250107417 -1.2242073487 MOL1
C -3.1173965887 0.5153070529 -0.2694006213 MOL1
H -3.2796286156 1.4986524386 -2.2080594952 MOL1
H -3.6857175658 2.5528286576 -0.8455317769 MOL1
C -1.6147157400 0.7690786292 -0.0693585165 MOL1
H -3.2363232003 -0.5038916929 -0.6688334118 MOL1
H -3.6253759085 0.5313629829 0.7083184728 MOL1
C -1.0148645463 -0.2868128254 0.8663962009 MOL1
H -1.4385130480 1.7819048334 0.3229850615 MOL1
H -1.1034648627 0.7088091852 -1.0417576229 MOL1
N1 0.4609570671 -0.2506225516 0.8749682190 MOL1
H -1.2917024695 -1.2869825760 0.5051732726 MOL1
H -1.3550336888 -0.1680367084 1.9037823762 MOL1
C 1.2412373268 -1.1295128178 0.2181815138 MOL1
C 1.2682025523 0.7157609257 1.4509955241 MOL1
N 2.5233020508 -0.7563654887 0.3687353909 MOL1
H 0.8606726070 -1.9623345882 -0.3674726603 MOL1
C 2.5617829187 0.4001192526 1.1287981489 MOL1
H 0.8612533820 1.5207904441 2.0482753356 MOL1
C 3.6627247609 -1.3825160342 -0.3126127061 MOL1
H 3.4952305581 0.8867759762 1.3767745326 MOL1
H 4.5709525806 -1.1885035219 0.2657010293 MOL1
H 3.4921617130 -2.4621498087 -0.3736218925 MOL1
H 3.7289185371 -0.9500037044 -1.3240293760 MOL1
N6 0.2010927183 -0.8880417931 -3.3475608170 MOL2
C -0.4353142939 -1.6269660062 -2.4724678210 MOL2
C 1.3827922423 -0.3999147324 -3.0356551146 MOL2
N 2.4489807801 0.0754660308 -2.8233275131 MOL2
N -1.0525216556 -2.2924816664 -1.7042351959 MOL2
&END COORD
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND N
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND N1
BASIS_SET DZVP-GTH
ELEMENT N
POTENTIAL GTH-BLYP-q5
&BS
&ALPHA
L 1
N 2
NEL -1
&END ALPHA
&BETA
L 1
N 2
NEL -1
&END BETA
&END BS
&END KIND
&KIND N6
BASIS_SET DZVP-GTH
ELEMENT N
POTENTIAL GTH-BLYP-q5
&BS
&ALPHA
L 1
N 2
NEL +1
&END ALPHA
&BETA
L 1
N 2
NEL +1
&END BETA
&END BS
&END KIND
&END SUBSYS
&END FORCE_EVAL