50 lines
793 B
Plaintext
50 lines
793 B
Plaintext
***,CH3NO, CASPT3(8,7)/aug-cc-pVTZ S0,2A',3A' calculation (nO, nN, piNO, pi*NO, sigmaNO, sigma*NO + Rydberg 3s)
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memory,2000,m
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file,2,nitroso_sa3cas7_avtz_3ap.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 -1.78426612 0.00000000 -1.07224050
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N -0.00541753 0.00000000 1.08060391
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O 2.18814985 0.00000000 0.43452135
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H -0.77343975 0.00000000 -2.86415606
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H -2.97471478 1.66801808 -0.86424584
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H -2.97471478 -1.66801808 -0.86424584}
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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,7,1
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wf,24,1,0
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state,3
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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,24,1,0}
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{RS3,shift=0.3
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state,1,2
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wf,24,1,0}
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{RS3,shift=0.3
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state,1,3
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,2
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,3
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wf,24,1,0}
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---
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