46 lines
962 B
Plaintext
46 lines
962 B
Plaintext
***,isobutene, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation including sigma CC and sigma* CC and 3px
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memory,2000,m
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file,2,isobut_sa2cas4_avtz_3a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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12
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 2.70790758
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C 0.00000000 0.00000000 0.18431282
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C 0.00000000 2.39894572 -1.32482735
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C 0.00000000 -2.39894572 -1.32482735
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H 0.00000000 1.74848405 3.76691310
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H 0.00000000 -1.74848405 3.76691310
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H 0.00000000 4.05897160 -0.10582007
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H 0.00000000 -4.05897160 -0.10582007
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H 1.66026992 2.48337908 -2.55086178
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H -1.66026992 2.48337908 -2.55086178
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H 1.66026992 -2.48337908 -2.55086178
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H -1.66026992 -2.48337908 -2.55086178}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,5,1
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closed,7,1,5,1
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wf,32,1,0
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wf,32,1,2
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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,32,1,0}
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{RS3,shift=0.3
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wf,32,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,32,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,32,1,2}
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---
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