40 lines
716 B
Plaintext
40 lines
716 B
Plaintext
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***,CH3NO, CASPT3(8,6)/aug-cc-pVTZ S0,1A" calculation (nO, nN, piNO, pi*NO, sigmaNO, sigma*NO)
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memory,2000,m
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file,2,nitroso_sa2cas6_avtz_1as.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 S1 optimised geometry
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C 1.86306273 0.00000000 -1.06035094
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N 0.00638693 0.00000000 1.02546010
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O -2.26923072 0.00000000 0.47699489
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H 3.72600129 0.00000000 -0.21094854
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H 1.58491147 1.68964774 -2.20977225
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H 1.58491147 -1.68964774 -2.20977225}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,3
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closed,7,1
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wf,24,1,0
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wf,24,2,0
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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,24,1,0}
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{RS3,shift=0.3
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wf,24,2,0}
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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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wf,24,2,0}
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---
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