source:
src/bin/mpqc/validate/uscf.qci@
09bc09
| Last change on this file since 09bc09 was 5d30c1, checked in by , 13 years ago | |
|---|---|
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| File size: 619 bytes | |
| Rev | Line | |
|---|---|---|
| [5d30c1] | 1 | |
| 2 | test_basis: STO-3G 6-311G** | |
| 3 | test_method: uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81 ukmlyp | |
| 4 | gradient: yes | |
| 5 | test_molecule: h2o dh2 ch2 | |
| 6 | test_molecule_symmetry: c2v d2h c2v | |
| 7 | test_molecule_multiplicity: 1 3 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 | dh2: | |
| 20 | H 0.0 0.0 10.0 | |
| 21 | H 0.0 0.0 -10.0 | |
| 22 | ||
| 23 | ch2: | |
| 24 | C 0.000 0.000 -0.100 | |
| 25 | H 0.000 0.857 0.596 | |
| 26 | H 0.000 -0.857 0.596 | |
| 27 |
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