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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:
619 bytes
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| 2 | test_basis: STO-3G 6-311G**
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| 3 | test_method: uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81 ukmlyp
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| 4 | gradient: yes
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| 5 | test_molecule: h2o dh2 ch2
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| 6 | test_molecule_symmetry: c2v d2h c2v
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| 7 | test_molecule_multiplicity: 1 3 3
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| 8 |
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| 9 | restart: no
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| 10 | checkpoint: no
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| 11 |
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| 12 | label: unrestricted open shell self consistent field tests (HF and DFT)
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| 13 |
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| 14 | h2o:
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| 15 | O 0.000000000 0 0.369372944
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| 16 | H 0.783975899 0 -0.184686472
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| 17 | H -0.783975899 0 -0.184686472
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| 18 |
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| 19 | dh2:
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| 20 | H 0.0 0.0 10.0
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| 21 | H 0.0 0.0 -10.0
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| 22 |
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| 23 | ch2:
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| 24 | C 0.000 0.000 -0.100
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| 25 | H 0.000 0.857 0.596
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| 26 | H 0.000 -0.857 0.596
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| 27 |
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