39 lines
687 B
Plaintext
39 lines
687 B
Plaintext
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***,ketene, CASPT3(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete valence pi active space + sigma CC/CO)
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memory,2000,m
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file,2,ketene_sa2cas9_avtz_1a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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5
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.44810151
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C 0.00000000 0.00000000 0.03498545
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O 0.00000000 0.00000000 2.23663914
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H 0.00000000 1.77432079 -3.43705988
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H 0.00000000 -1.77432079 -3.43705988}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,3,0
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closed,5,0,1,0
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wf,22,1,0
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wf,22,4,0
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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,22,1,0}
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{RS3,shift=0.3
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wf,22,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,22,4,0}
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---
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