43 lines
806 B
Plaintext
43 lines
806 B
Plaintext
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***,furan, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation including 3s
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memory,2000,m
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file,2,furan_sa2cas6_avtz_3a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,6,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,4,2
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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,36,1,0}
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{RS3,shift=0.3
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wf,36,4,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,4,2}
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---
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