50 lines
897 B
Plaintext
50 lines
897 B
Plaintext
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***,tetrazine, CASPT3(6,9)/aug-cc-pVTZ 1Ag and triplet 1B1u,2B1u calculation
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memory,2000,m
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file,2,tetra_sa3cas9_avtz_3b1u.wfu
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GEOMTYP=xyz
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GEOMETRY={
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8
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.0000000000 0.0000000000 1.2605433161
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C 0.0000000000 0.0000000000 -1.2605433161
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N 0.0000000000 1.1942113802 0.6613300177
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N 0.0000000000 -1.1942113802 0.6613300177
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N 0.0000000000 1.1942113802 -0.6613300177
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N 0.0000000000 -1.1942113802 -0.6613300177
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H 0.0000000000 0.0000000000 2.3381742738
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H 0.0000000000 0.0000000000 -2.3381742738}
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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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