38 lines
774 B
Plaintext
38 lines
774 B
Plaintext
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***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and S1(A'') states at S1 optimised geometry
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memory,1000,m
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file,2,c3nh_sa2cas8_avtz_as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 1.9941117501 0.0000000000 2.8178107729
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C -0.0730426927 0.0000000000 1.3312577372
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C -0.6363012623 0.0000000000 -1.1455667849
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N -1.3975575595 0.0000000000 -3.2615464274
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H 1.9074985704 0.0000000000 4.8727918037}
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BASIS=AVTZ
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INT
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{MULTI
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occ,13,4
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closed,9,0
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pspace,1.0
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wf,26,1,0
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wf,26,2,0
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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,26,1,0}
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{RS3,shift=0.3
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wf,26,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,2,0}
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---
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