source:
ThirdParty/mpqc_open/src/bin/mpqc/validate/h2omp2.qci@
e9f307
| Last change on this file since e9f307 was 860145, checked in by , 9 years ago | |
|---|---|
|
|
| File size: 271 bytes | |
| Rev | Line | |
|---|---|---|
| [0b990d] | 1 | |
| 2 | test_basis: 6-31G* | |
| 3 | test_method: mp2 | |
| 4 | test_symmetry: c2v | |
| 5 | test_calc: energy opt | |
| 6 | test_fzc: 0 1 | |
| 7 | test_fzv: 0 1 | |
| 8 | ||
| 9 | restart: no | |
| 10 | checkpoint: no | |
| 11 | ||
| 12 | label: water mp2 test series | |
| 13 | ||
| 14 | molecule: | |
| 15 | O 0.000000000 0 0.369372944 | |
| 16 | H 0.783975899 0 -0.184686472 | |
| 17 | H -0.783975899 0 -0.184686472 |
Note:
See TracBrowser
for help on using the repository browser.
