ForceAnnealing_with_BondGraph_continued_betteresults
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Last change
on this file since 645bed was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago |
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Converted validate subfolder into autotest suite.
- so long only for target check0.
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-
Property mode
set to
100644
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File size:
158 bytes
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| Rev | Line | |
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| [398fcd] | 1 |
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| 2 | multiplicity: 3
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| 3 | molecule:
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| 4 | C 0.000 0.000 -0.100
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| 5 | H 0.000 0.857 0.596
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| 6 | H 0.000 -0.857 0.596
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| 7 |
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| 8 | checkpoint: no
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| 9 |
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| 10 | method: ZAPT2
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| 11 |
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| 12 | basis: cc-pVDZ
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