28 lines
531 B
Plaintext
28 lines
531 B
Plaintext
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***,C3, CASPT3(12,12)/aug-cc-pVTZ calculation between Sigma(+)(g) states with IPEA
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memory,800,m
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.0000000000 0.0000000000 0.0000000000
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C 0.0000000000 0.0000000000 2.4534561343
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C 0.0000000000 0.0000000000 -2.4534561343}
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BASIS=AVTZ
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INT
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{MULTI
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occ,5,2,2,0,4,1,1,0
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closed,2,0,0,0,1,0,0,0
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wf,18,1,0
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state,2
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lquant,0,0
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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,ipea=0.25
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wf,18,1,0
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state,2,1,3}
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---
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