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50 lines
1,000 B
Text
50 lines
1,000 B
Text
&GLOBAL
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PRINT_LEVEL LOW
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RUN_TYPE GEO_OPT
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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 300
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&END MGRID
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&QS
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EPS_DEFAULT 1.0E-10
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&END QS
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&SCF
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EPS_SCF 1.0E-6
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SCF_GUESS atomic
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&MIXING
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ALPHA 0.4
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METHOD DIRECT_P_MIXING
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&END MIXING
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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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&XC_GRID
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XC_DERIV SPLINE3_smooth
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XC_SMOOTH_RHO SPLINE2
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&END XC_GRID
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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 6.0 6.0 6.0
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&END CELL
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&COORD
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H 0.4981961107 -0.3770945797 1.3666688006
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O 0.4999225435 0.6139278384 0.4293782021
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H 0.4982568408 1.5974998458 1.3759387319
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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-PADE-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-PADE-q6
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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