53 lines
943 B
Plaintext
53 lines
943 B
Plaintext
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***,pyrazine, CASPT3(6,9)/aug-cc-pVTZ 1Ag, and triplet 1B1u,2B1u calculation adding three 3px
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memory,2000,m
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file,2,pyrazine_sa3cas9_avtz_3b1u.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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N -0.00000000 0.00000000 -2.66620111
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N 0.00000000 0.00000000 2.66620111
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C -0.00000000 2.13188686 -1.31510863
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C -0.00000000 -2.13188686 -1.31510863
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C 0.00000000 2.13188686 1.31510863
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C 0.00000000 -2.13188686 1.31510863
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H -0.00000000 3.88751412 -2.35234226
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H -0.00000000 -3.88751412 -2.35234226
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H 0.00000000 3.88751412 2.35234226
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H -0.00000000 -3.88751412 2.35234226}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,4,4,1,5,2,3,2
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closed,6,0,4,0,5,0,3,0
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wf,42,1,0
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wf,42,5,2
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state,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,42,1,0}
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{RS3,shift=0.3
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wf,42,5,2}
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{RS3,shift=0.3
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wf,42,5,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,5,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,5,2
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state,1,2}
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---
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