ForceAnnealing_goodresults
ForceAnnealing_tocheck
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Last change
on this file since 2315f3 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:
183 bytes
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| 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 | optimize: yes
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| 9 | checkpoint: no
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| 10 |
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| 11 | method: UKS (xc = XALPHA)
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| 12 |
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| 13 | basis: 6-31G*
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