source:
ThirdParty/mpqc_open/src/bin/mpqc/validate/mp2r12.qci@
2315f3
| Last change on this file since 2315f3 was 860145, checked in by , 8 years ago | |
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| File size: 318 bytes | |
| Rev | Line | |
|---|---|---|
| [0b990d] | 1 | |
| 2 | test_basis: cc-pVDZ cc-pVDZ | |
| 3 | test_auxbasis: cc-pVDZ aug-cc-pVDZ | |
| 4 | test_method: mp2-r12/a mp2-r12/a' | |
| 5 | test_symmetry: c2v | |
| 6 | test_calc: energy | |
| 7 | test_fzc: 0 1 | |
| 8 | ||
| 9 | restart: no | |
| 10 | checkpoint: no | |
| 11 | ||
| 12 | label: water mp2-r12 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 |
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