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:
189 bytes
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| Rev | Line | |
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| [398fcd] | 1 |
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| 2 | molecule:
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| 3 | O 0.172 0.000 0.000
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| 4 | H 0.745 0.000 0.754
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| 5 | H 0.745 0.000 -0.754
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| 6 |
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| 7 | optimize: yes
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| 8 | checkpoint: no
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| 9 |
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| 10 | method: KS (xc = XALPHA grid = coarse)
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| 11 |
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| 12 | basis: 6-31G*
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