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Last change
on this file since 42a775 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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File size:
396 bytes
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| 2 | test_basis: STO-3G 6-311G**
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| 3 | test_method: hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81 kmlyp
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| 4 | gradient: yes
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| 5 | test_molecule: h2o h2o
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| 6 | test_molecule_symmetry: c1 c2v
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| 7 |
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| 8 | restart: no
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| 9 | checkpoint: no
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| 11 | label: closed shell self consistent field tests (HF and DFT)
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| 12 |
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| 13 | h2o:
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| 14 | O 0.000000000 0 0.369372944
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| 15 | H 0.783975899 0 -0.184686472
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| 16 | H -0.783975899 0 -0.184686472
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