54 lines
975 B
Plaintext
54 lines
975 B
Plaintext
***,thioacetone, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1,3A1 calculation including sigma and sigma* CO and 4py
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memory,2000,m
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file,2,thioacet_sa3cas6_avtz_a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 0.68476030
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C 0.00000000 2.38541696 2.20685096
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C 0.00000000 -2.38541696 2.20685096
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S 0.00000000 0.00000000 -2.39920303
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H 0.00000000 4.04609254 1.00090614
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H 0.00000000 -4.04609254 1.00090614
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H 1.65894780 2.42602225 3.43712000
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H -1.65894780 2.42602225 3.43712000
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H 1.65894780 -2.42602225 3.43712000
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H -1.65894780 -2.42602225 3.43712000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,1
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closed,9,2,5,1
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wf,40,1,0
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state,3
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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,40,1,0}
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{RS3,shift=0.3
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wf,40,1,0
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state,1,2}
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{RS3,shift=0.3
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wf,40,1,0
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state,1,3}
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{RS3,shift=0.3,ipea=0.25
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wf,40,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,40,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,40,1,0
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state,1,3}
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---
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