40 lines
660 B
Plaintext
40 lines
660 B
Plaintext
***,thiopropynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As calculation
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memory,2000,m
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file,2,thioprop_sa2cas7_avtz_as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -0.00382924 0.00000000 -1.25249909
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C -2.27832423 0.00000000 0.15152736
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C -4.26309583 0.00000000 1.29548793
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S 2.81920288 0.00000000 -0.00828974
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H -0.23056990 0.00000000 -3.28862183
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H -5.97712967 0.00000000 2.33206931}
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BASIS=AVTZ
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INT
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{MULTI
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occ,16,5
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closed,13,1
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wf,36,1,0
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wf,36,2,0
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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,36,1,0}
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{RS3,shift=0.3
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wf,36,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,0}
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---
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