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100 lines
1.8 KiB
Text
100 lines
1.8 KiB
Text
&GLOBAL
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PROJECT 7782-44-7
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RUN_TYPE energy
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WALLTIME 10700
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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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BASIS_SET_FILE_NAME BASIS_def2_QZVP_RI_ALL
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CHARGE 0
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LSD
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MULTIPLICITY 3
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POTENTIAL_FILE_NAME POTENTIAL
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&MGRID
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CUTOFF 150
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&END MGRID
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&POISSON
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PERIODIC NONE
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POISSON_SOLVER MT
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&END POISSON
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&PRINT
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&MO
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EIGENVALUES
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MO_RANGE 1 50
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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 GAPW
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&END QS
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&SCF
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EPS_SCF 1.0E-6
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IGNORE_CONVERGENCE_FAILURE
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MAX_SCF 2
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SCF_GUESS ATOMIC
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&DIAGONALIZATION
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&END DIAGONALIZATION
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&END SCF
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&XAS
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ADDED_MOS 10
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ATOMS_LIST 1
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DIPOLE_FORM VELOCITY
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METHOD TP_FH
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SPIN_CHANNEL 2
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STATE_SEARCH 2
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STATE_TYPE 1s
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&LOCALIZE
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&END LOCALIZE
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&PRINT
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&PROGRAM_RUN_INFO
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&END PROGRAM_RUN_INFO
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&RESTART
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&END RESTART
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&XAS_SPECTRUM
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&END XAS_SPECTRUM
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&XES_SPECTRUM
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&END XES_SPECTRUM
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&END PRINT
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&SCF
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EPS_SCF 8.5E-2
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MAX_SCF 30
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&END SCF
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&END XAS
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&XC
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&XC_FUNCTIONAL PBE
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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 [angstrom] 6.0 6.0 6.0
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PERIODIC NONE
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&END CELL
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&COORD
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O 0.00000000 0.00000000 -0.00423076
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O 0.00000000 -0.00000000 1.21423076
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&END COORD
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&KIND H
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BASIS_SET def2-QZVP
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POTENTIAL ALL
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&END KIND
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&KIND O
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BASIS_SET def2-QZVP
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POTENTIAL ALL
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&END KIND
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&KIND N
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BASIS_SET def2-QZVP
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POTENTIAL ALL
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&END KIND
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&KIND C
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BASIS_SET def2-QZVP
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POTENTIAL ALL
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&END KIND
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&KIND F
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BASIS_SET def2-QZVP
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POTENTIAL ALL
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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