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56 lines
917 B
Text
56 lines
917 B
Text
&GLOBAL
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PROJECT O2-ROKS
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RUN_TYPE GEO_OPT
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PRINT_LEVEL LOW
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&END GLOBAL
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&MOTION
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&GEO_OPT
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OPTIMIZER BFGS
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MAX_ITER 30
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MAX_DR 0.001
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RMS_DR 0.0005
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MAX_FORCE 0.00015
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RMS_FORCE 0.0001
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&END GEO_OPT
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&PRINT
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&STRUCTURE_DATA
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DISTANCE 1 2
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&END STRUCTURE_DATA
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&END
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&END MOTION
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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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&QS
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METHOD MNDO
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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 atomic
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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 -0.600000
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O 0.000000 0.000000 0.600000
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&END COORD
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&PRINT
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&STRUCTURE_DATA
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DISTANCE 1 2
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&END STRUCTURE_DATA
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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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