source:
ThirdParty/mpqc_open/src/bin/mpqc/validate/ccacints.qci@
fd0b4a
| Last change on this file since fd0b4a was 860145, checked in by , 8 years ago | |
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| File size: 313 bytes | |
| Rev | Line | |
|---|---|---|
| [0b990d] | 1 | |
| 2 | test_basis: cc-pVDZ | |
| 3 | test_method: scf | |
| 4 | test_symmetry: c2v | |
| 5 | test_calc: energy | |
| 6 | test_integral_buffer: opaque array | |
| 7 | test_integral_package: cints | |
| 8 | ||
| 9 | restart: no | |
| 10 | checkpoint: no | |
| 11 | do_cca: yes | |
| 12 | ||
| 13 | label: cca integrals test | |
| 14 | ||
| 15 | molecule: | |
| 16 | O 0.000000000 0 0.369372944 | |
| 17 | H 0.783975899 0 -0.184686472 | |
| 18 | H -0.783975899 0 -0.184686472 |
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