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Last change
on this file since 666f70 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
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100644
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File size:
258 bytes
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| 2 | test_basis: STO-3G 6-311G**
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| 3 | test_method: scf mp2
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| 4 | test_symmetry: c2v c2 c1
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| 5 | test_calc: energy opt
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| 6 |
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| 7 | restart: no
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| 8 | checkpoint: no
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| 9 |
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| 10 | label: water test series
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| 11 |
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| 12 | molecule:
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| 13 | O 0.000000000 0 0.369372944
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| 14 | H 0.783975899 0 -0.184686472
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| 15 | H -0.783975899 0 -0.184686472
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