Candidate_v1.6.1
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Last change
on this file was 7ace68, checked in by Frederik Heber <heber@…>, 12 years ago |
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Added multiplicity guesser for Psi3Parser's UHF.
- TESTFIX: changed multp in testuhf.psi and testtwocon.psi of regression tests
Parser/Psi3 due to multiplicity guesser.
- TESTFIX: changed multp in the same way in ParserPsi3UnitTest.
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-
Property mode
set to
100644
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File size:
323 bytes
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| 1 | psi:(
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| 2 | label = "cc-pVTZ SCF H2"
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| 3 | jobtype = sp
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| 4 | wfn = scf
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| 5 | maxiter = 80
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| 6 | reference = twocon
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| 7 | basis = "cc-pVTZ"
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| 8 | multp = 3
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| 9 | charge = 2
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| 10 | socc = ( 1 0 1 0 0 0 0 0)
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| 11 | docc = (0 0 0 0 0 0 0 0)
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| 12 | subgroup = c2v
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| 13 | unique_axis = x
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| 14 | freeze_core = no
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| 15 | units = bohr
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| 16 | geometry = (
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| 17 | ( H 0 0 -0.37 )
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| 18 | ( H 0 0 0.37 )
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| 19 | )
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| 20 | origin = (0.0 0.0 0.0)
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| 21 | )
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