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H2O-1024.inp
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@SET BASIS_SET DZVP-GTH
@SET PROJECT H2O-1024
@SET BASIS_SET_FILE_NAME GTH_BASIS_SETS
@SET POTENTIAL_FILE_NAME POTENTIAL
@SET EPS_SCF 1e-6
@SET EPS_DEFAULT 1e-12
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ${BASIS_SET_FILE_NAME}
POTENTIAL_FILE_NAME ${POTENTIAL_FILE_NAME}
&MGRID
CUTOFF 280
&END MGRID
&QS
EPS_DEFAULT ${EPS_DEFAULT}
&END QS
&SCF
EPS_SCF ${EPS_SCF}
MAX_SCF 20
SCF_GUESS ATOMIC
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_KINETIC
&END OT
&OUTER_SCF
EPS_SCF ${EPS_SCF}
MAX_SCF 50
&END OUTER_SCF
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 31.3250 31.3250 31.3250
&END CELL
# 1024 H2O (TIP5P,1bar,300K) a = 31.3250
&COORD
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O 8.952428 16.692683 9.018634
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