source:
src/bin/mpqc/validate/symm2.qci@
f5403d
| Last change on this file since f5403d was 5d30c1, checked in by , 13 years ago | |
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| File size: 661 bytes | |
| Rev | Line | |
|---|---|---|
| [5d30c1] | 1 | |
| 2 | test_basis: cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z | |
| 3 | test_method: scf | |
| 4 | gradient: yes | |
| 5 | test_molecule: c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2 | |
| 6 | test_molecule_symmetry: auto d2h c2v cs c2 ci c1 | |
| 7 | test_molecule_gradient: no yes yes yes yes yes yes | |
| 8 | ||
| 9 | restart: no | |
| 10 | checkpoint: no | |
| 11 | ||
| 12 | label: symmetry test series 2 | |
| 13 | ||
| 14 | c2h2: | |
| 15 | H 0.00 0.00 1.65 | |
| 16 | C 0.00 0.00 0.58 | |
| 17 | C 0.00 0.00 -0.58 | |
| 18 | H 0.00 0.00 -1.65 | |
| 19 | ||
| 20 | c2h2ns: | |
| 21 | H 0.952627944162883 0.952627944162883 0.952627944162883 | |
| 22 | C 0.334863156129983 0.334863156129983 0.334863156129983 | |
| 23 | C -0.334863156129983 -0.334863156129983 -0.334863156129983 | |
| 24 | H -0.952627944162883 -0.952627944162883 -0.952627944162883 |
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