ncpchem:example_inputs [ncpchem]

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ncpchem:example_inputs

**DIRAC
.WAVE FUNCTION
.PROPERTIES
.ANALYZE
**GENERAL
#.PCMOIN
.PCMOUT
**HAMILTONIAN
.LVCORR
**INTEGRALS
.NUCMOD
 2
*TWOINT
.SCREEN
 1.0D-17
*READIN
.UNCONTRACT
**WAVE FUNCTION
.DHF
*DHFCAL
.EVCCNV
 2.0D-6 1.0D6
.ITRINT
 0 0
.MAXITR
 20
**PROPERTIES
.PVC
**ANALYZE
.MULPOP
*MULPOP
.VECPOP
 1..oo
*END OF

ncpchem/example_inputs.txt · Last modified: 2024/04/21 08:56 by 114.119.129.92