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44 lines
688 B
Text
44 lines
688 B
Text
&GLOBAL
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PROJECT O-ROKS
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RUN_TYPE ENERGY
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PRINT_LEVEL LOW
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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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ROKS
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MULTIP 3
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&PRINT
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&MO
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EIGENVALUES
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EIGENVECTORS
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OCCUPATION_NUMBERS
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&END MO
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&END PRINT
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&QS
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METHOD AM1
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&SE
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ANALYTICAL_GRADIENTS F
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&END
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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 CORE
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&END SCF
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&END DFT
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&SUBSYS
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&CELL
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ABC 10.0 10.0 10.0
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PERIODIC NONE
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&END CELL
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&COORD
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O 0.000000 0.000000 0.000000
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&END COORD
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&PRINT
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&KINDS
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BASIS_SET
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POTENTIAL
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&END KINDS
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&END PRINT
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&END SUBSYS
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&END FORCE_EVAL
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