45 lines
869 B
Plaintext
45 lines
869 B
Plaintext
***,pyridine, CASPT3(8,7)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
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memory,2000,m
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file,2,pyrid_sa2cas7_avtz_3a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.66451139
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C 0.00000000 2.25494985 -1.32069889
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C 0.00000000 -2.25494985 -1.32069889
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C 0.00000000 2.15398594 1.30669632
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C 0.00000000 -2.15398594 1.30669632
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N 0.00000000 0.00000000 2.62778932
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H 0.00000000 0.00000000 -4.70641516
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H 0.00000000 4.05768507 -2.27625442
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H 0.00000000 -4.05768507 -2.27625442
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H 0.00000000 3.88059079 2.40341581
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H 0.00000000 -3.88059079 2.40341581}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,2
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closed,10,0,7,0
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wf,42,1,0
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wf,42,4,2
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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,42,4,2}
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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,42,4,2}
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---
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