39 lines
654 B
Plaintext
39 lines
654 B
Plaintext
***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,1A" 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_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 S0 optimised geometry
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C 1.80206107 0.00000000 -1.03389466
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N -0.01743713 0.00000000 0.84742344
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N -2.25203764 0.00000000 0.54034983
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H 3.74280590 0.00000000 -0.44375913
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H 1.20115546 0.00000000 -2.98380249}
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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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