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berquistberquist
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Merge pull request #211 from berquist/1577-orca-casscf
ORCA: add CASSCF relaxed scan and beryllium atom
2 parents 5f6d8c9 + 4a8a1ec commit 3d4129d

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‎ORCA/.gitignore‎

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*.property.txt
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*.gbw
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*.densities
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*.densitiesinfo
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*.prop
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*_property.txt
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*.bibtex

‎ORCA/ORCA3.0/casscf_beryllium_atom_nosym.in‎

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! def2-qzvpp verytightscf noautostart nousesym
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%casscf
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nel 2
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norb 4
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end
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* xyz 0 1
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‎ORCA/ORCA3.0/casscf_beryllium_atom_nosym.out‎

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‎ORCA/ORCA3.0/casscf_beryllium_atom_sym.in‎

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! def2-qzvpp verytightscf noautostart usesym
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%casscf
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nel 2
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norb 4
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end
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* xyz 0 1
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