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Last change
on this file since 09bc09 was 5d30c1, checked in by Frederik Heber <heber@…>, 13 years ago |
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Initial commit based on 3.0.0alpha (here claimed as 2.4).
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Property mode
set to
100644
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File size:
1.1 KB
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| 1 |
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| 2 | test_basis: STO-3G
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| 3 | test_method: scf mp2
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| 4 | gradient: yes
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| 5 | test_molecule: c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
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| 6 | cub cub cub cub cub cub
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| 7 | test_molecule_symmetry: d2h c2v cs c2 ci c1
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| 8 | d2h c2v cs c2 ci c1
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| 9 | test_molecule_fzc: 2 2 2 2 2 2
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| 10 | 8 8 8 8 8 8
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| 11 | test_molecule_fzv: 2 2 2 2 2 2
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| 12 | 4 4 4 4 4 4
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| 13 |
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| 14 | restart: no
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| 15 | checkpoint: no
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| 16 |
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| 17 | label: symmetry test series 1
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| 18 |
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| 19 | c2h2:
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| 20 | H 0.00 0.00 1.65
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| 21 | C 0.00 0.00 0.58
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| 22 | C 0.00 0.00 -0.58
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| 23 | H 0.00 0.00 -1.65
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| 24 |
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| 25 | cub:
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| 26 | H 1.404 1.404 1.404
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| 27 | H -1.404 -1.404 1.404
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| 28 | H 1.404 -1.404 -1.404
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| 29 | H -1.404 1.404 -1.404
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| 30 | H -1.404 -1.404 -1.404
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| 31 | H 1.404 1.404 -1.404
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| 32 | H -1.404 1.404 1.404
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| 33 | H 1.404 -1.404 1.404
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| 34 | C 0.776 0.776 0.776
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| 35 | C -0.776 -0.776 0.776
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| 36 | C 0.776 -0.776 -0.776
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| 37 | C -0.776 0.776 -0.776
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| 38 | C -0.776 -0.776 -0.776
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| 39 | C 0.776 0.776 -0.776
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| 40 | C -0.776 0.776 0.776
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| 41 | C 0.776 -0.776 0.776
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