39 lines
680 B
Plaintext
39 lines
680 B
Plaintext
***,ketene, CASPT3(10,9)/aug-cc-pVTZ S0,1A" 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_1as.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 S1 optimised geometry
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C 2.04306304 0.00000000 -0.93056721
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C 0.00400918 0.00000000 0.83531393
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O -2.23710378 0.00000000 0.46984584
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H 1.63603518 0.00000000 -2.93687368
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H 3.96212800 0.00000000 -0.26649149}
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BASIS=AVTZ
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INT
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{MULTI
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occ,12,3
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closed,6,0
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wf,22,1,0
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wf,22,2,0
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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,22,2,0}
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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,22,2,0}
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---
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