52 lines
842 B
Plaintext
52 lines
842 B
Plaintext
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***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta states
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memory,1000,m
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file,2,c3nh_cas8_avtz_delta.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 -3.59120182
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C 0.00000000 0.00000000 -1.30693904
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C 0.00000000 0.00000000 1.28880240
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N 0.00000000 0.00000000 3.48692211
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H 0.00000000 0.00000000 -5.59619886}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,4,4,0
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closed,9,0,0,0
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pspace,1.0
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wf,26,1,0
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state,2
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lquant,0,2
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wf,26,4,0
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lquant,2
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expec2,lzz
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,26,1,0}
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{RS3,shift=0.3
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wf,26,1,0
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state,1,2}
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{RS3,shift=0.3
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wf,26,4,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,4,0
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state,1,2}
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---
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