Candidate_v1.6.1
| Rev | Line | |
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| [0b990d] | 1 | test_basis:
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| 2 | STO-3G 6-311G**
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| 3 | method:
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| 4 | pw91
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| 5 | followed:
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| 6 |
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| 7 | fzv:
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| 8 |
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| 9 | fixed:
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| 10 |
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| 11 | test_method:
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| 12 | hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
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| 13 | frequencies:
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| 14 | no
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| 15 | test_molecule_symmetry:
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| 16 | c1 c2v
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| 17 | label:
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| 18 | closed shell self consistent field tests (HF and DFT)
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| 19 | gradient:
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| 20 | yes
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| 21 | socc:
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| 22 | auto
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| 23 | state:
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| 24 | 1
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| 25 | optimize:
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| 26 | no
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| 27 | docc:
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| 28 | auto
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| 29 | h2o:
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| 30 | O 0.000000000 0 0.369372944
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| 31 | H 0.783975899 0 -0.184686472
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| 32 | H -0.783975899 0 -0.184686472
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| 33 |
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| 34 | fzc:
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| 35 |
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| 36 | molecule:
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| 37 | O 0.000000000 0 0.369372944
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| 38 | H 0.783975899 0 -0.184686472
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| 39 | H -0.783975899 0 -0.184686472
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| 40 |
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| 41 | test_molecule:
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| 42 | h2o h2o
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| 43 | grid:
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| 44 | default
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| 45 | basis:
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| 46 | STO-3G
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| 47 | checkpoint:
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| 48 | no
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| 49 | restart:
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| 50 | no
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| 51 | symmetry:
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| 52 | c1
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