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62 lines
1.1 KiB
Text
62 lines
1.1 KiB
Text
&GLOBAL
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PROJECT H2O
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# RUN_TYPE ENERGY_FORCE
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RUN_TYPE DEBUG
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&END GLOBAL
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&DEBUG
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&END DEBUG
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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CHARGE 0
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&POISSON
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&EWALD
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ALPHA .5
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EWALD_TYPE ewald
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GMAX 21
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&MULTIPOLES
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MAX_MULTIPOLE_EXPANSION QUADRUPOLE
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&END MULTIPOLES
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&END EWALD
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&END POISSON
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&QS
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METHOD MNDO
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&SE
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PERIODIC EWALD_R3
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&COULOMB
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CUTOFF [angstrom] 15.0
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RC_RANGE 0.001
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&END COULOMB
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&EXCHANGE
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RC_RANGE 0.001
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RC_TAPER [angstrom] 15.0
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&END EXCHANGE
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&PRINT
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&EWALD_INFO
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&END EWALD_INFO
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&END PRINT
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&END SE
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&END QS
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&SCF
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EPS_SCF 1.0E-5
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SCF_GUESS CORE
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&PRINT
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&RESTART OFF
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&END RESTART
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&END PRINT
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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 0.0
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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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&END SUBSYS
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&END FORCE_EVAL
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