39 lines
667 B
Plaintext
39 lines
667 B
Plaintext
***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete valence pi active space+ sigma CN/NN)
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memory,2000,m
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file,2,diazo_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 -2.30830005
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N 0.00000000 0.00000000 0.14457890
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N 0.00000000 0.00000000 2.29923216
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H 0.00000000 1.79875201 -3.24272317
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H 0.00000000 -1.79875201 -3.24272317}
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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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