source:
src/bin/mpqc/validate/hsosscf.qci@
09bc09
| Last change on this file since 09bc09 was 5d30c1, checked in by , 13 years ago | |
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| File size: 608 bytes | |
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| 1 | |
| 2 | test_basis: STO-3G 6-311G** |
| 3 | test_method: hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81 hsoskmlyp |
| 4 | gradient: yes |
| 5 | test_molecule: h2o ch2 |
| 6 | test_molecule_symmetry: c2v c2v |
| 7 | test_molecule_multiplicity: 1 3 |
| 8 | |
| 9 | restart: no |
| 10 | checkpoint: no |
| 11 | |
| 12 | label: unrestricted open shell self consistent field tests (HF and DFT) |
| 13 | |
| 14 | h2o: |
| 15 | O 0.000000000 0 0.369372944 |
| 16 | H 0.783975899 0 -0.184686472 |
| 17 | H -0.783975899 0 -0.184686472 |
| 18 | |
| 19 | ch2: |
| 20 | C 0.000 0.000 -0.100 |
| 21 | H 0.000 0.857 0.596 |
| 22 | H 0.000 -0.857 0.596 |
| 23 |
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