Candidate_v1.6.1
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| 1 | test_auxbasis:
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| 2 | cc-pVDZ aug-cc-pVDZ
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| 3 | fixed:
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| 4 |
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| 5 | test_symmetry:
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| 6 | c2v
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| 7 | followed:
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| 8 |
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| 9 | state:
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| 10 | 1
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| 11 | fzc:
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| 12 | 1
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| 13 | basis:
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| 14 | cc-pVDZ
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| 15 | method:
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| 16 | mp2-r12/a'
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| 17 | auxbasis:
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| 18 | aug-cc-pVDZ
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| 19 | test_calc:
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| 20 | energy
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| 21 | test_fzc:
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| 22 | 0 1
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| 23 | restart:
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| 24 | no
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| 25 | grid:
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| 26 | default
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| 27 | frequencies:
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| 28 | no
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| 29 | docc:
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| 30 | auto
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| 31 | test_basis:
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| 32 | cc-pVDZ cc-pVDZ
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| 33 | checkpoint:
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| 34 | no
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| 35 | symmetry:
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| 36 | c2v
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| 37 | socc:
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| 38 | auto
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| 39 | fzv:
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| 40 | 0
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| 41 | test_method:
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| 42 | mp2-r12/a mp2-r12/a'
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| 43 | label:
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| 44 | water mp2-r12 test series
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| 45 | optimize:
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| 46 | no
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| 47 | molecule:
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| 48 | O 0.000000000 0 0.369372944
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| 49 | H 0.783975899 0 -0.184686472
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| 50 | H -0.783975899 0 -0.184686472
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| 51 |
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