source:
ThirdParty/mpqc_open/src/bin/mpqc/validate/input/mp2r12aph2o.in
| Last change on this file was 860145, checked in by , 8 years ago | |
|---|---|
|
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| File size: 191 bytes | |
| Rev | Line | |
|---|---|---|
| [0b990d] | 1 | |
| 2 | molecule: | |
| 3 | O 0.172 0.000 0.000 | |
| 4 | H 0.745 0.000 0.754 | |
| 5 | H 0.745 0.000 -0.754 | |
| 6 | ||
| 7 | optimize: no | |
| 8 | checkpoint: no | |
| 9 | ||
| 10 | method: MP2-R12/A' | |
| 11 | ||
| 12 | basis: cc-pVDZ | |
| 13 | auxbasis: aug-cc-pVTZ |
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