source:
ThirdParty/mpqc_open/src/bin/mpqc/validate/clscf.qci
| Last change on this file was 860145, checked in by , 8 years ago | |
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| File size: 396 bytes | |
| Rev | Line | |
|---|---|---|
| [0b990d] | 1 | |
| 2 | test_basis: STO-3G 6-311G** | |
| 3 | test_method: hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81 kmlyp | |
| 4 | gradient: yes | |
| 5 | test_molecule: h2o h2o | |
| 6 | test_molecule_symmetry: c1 c2v | |
| 7 | ||
| 8 | restart: no | |
| 9 | checkpoint: no | |
| 10 | ||
| 11 | label: closed shell self consistent field tests (HF and DFT) | |
| 12 | ||
| 13 | h2o: | |
| 14 | O 0.000000000 0 0.369372944 | |
| 15 | H 0.783975899 0 -0.184686472 | |
| 16 | H -0.783975899 0 -0.184686472 |
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