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48 lines
876 B
Text
48 lines
876 B
Text
&GLOBAL
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PRINT_LEVEL MEDIUM
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PROJECT H2O
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RUN_TYPE ENERGY_FORCE
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&END GLOBAL
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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&MGRID
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CUTOFF 280
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&END MGRID
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&QS
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EPS_DEFAULT 1.0E-12
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METHOD GAPW
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&END QS
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&SCF
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EPS_SCF 3.0E-7
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MAX_SCF 50
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SCF_GUESS ATOMIC
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&DIAGONALIZATION
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ALGORITHM STANDARD
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&END DIAGONALIZATION
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&END SCF
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&XC
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&XC_FUNCTIONAL BLYP
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&END XC_FUNCTIONAL
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&END XC
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&END DFT
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&SUBSYS
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&CELL
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ABC 5.0 5.0 5.0
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&END CELL
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&COORD
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O 0.000000 0.000000 -0.065587
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H 0.000000 -0.757136 0.520545
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H 0.000000 0.757136 0.520545
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&END COORD
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&KIND H
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BASIS_SET DZVP-GTH-BLYP
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POTENTIAL GTH-BLYP-q1
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&END KIND
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&KIND O
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BASIS_SET DZVP-GTH-BLYP
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POTENTIAL GTH-BLYP-q6
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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