ForceAnnealing_with_BondGraph_continued
| Rev | Line | |
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| [0b990d] | 1 |
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| 2 | test_basis: 6-311++G**
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| 3 | test_method: scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
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| 4 | test_molecule: h2o ch2
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| 5 | test_gradient: yes yes
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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 | test_orthog_method: gramschmidt canonical symmetric
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| 9 | test_lindep_tol: 0.0001 0.0500
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| 10 |
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| 11 | restart: no
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| 12 | checkpoint: no
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| 13 |
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| 14 | label: orthogonalization set series
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| 15 |
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| 16 |
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| 17 | h2o:
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| 18 | O 0.00 0.00 0.37
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| 19 | H 0.78 0.00 -0.18
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| 20 | H -0.78 0.00 -0.18
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| 21 |
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| 22 | ch2:
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| 23 | C 0.00 0.00 -0.10
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| 24 | H 0.00 0.86 0.60
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| 25 | H 0.00 -0.86 0.60
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