ForceAnnealing_goodresults
ForceAnnealing_tocheck
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| [0b990d] | 1 |
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| 2 | test_basis: STO-3G 6-311G**
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| 3 | test_method: hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81 hsoskmlyp
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| 4 | gradient: yes
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| 5 | test_molecule: h2o ch2
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| 6 | test_molecule_symmetry: c2v c2v
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| 7 | test_molecule_multiplicity: 1 3
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| 8 |
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| 9 | restart: no
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| 10 | checkpoint: no
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| 11 |
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| 12 | label: unrestricted open shell self consistent field tests (HF and DFT)
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| 13 |
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| 14 | h2o:
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| 15 | O 0.000000000 0 0.369372944
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| 16 | H 0.783975899 0 -0.184686472
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| 17 | H -0.783975899 0 -0.184686472
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| 18 |
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| 19 | ch2:
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| 20 | C 0.000 0.000 -0.100
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| 21 | H 0.000 0.857 0.596
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| 22 | H 0.000 -0.857 0.596
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| 23 |
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