Candidate_v1.7.1
stable
v1.7.1
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| 1 | fixed:
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| 2 |
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| 3 | test_symmetry:
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| 4 | c2v
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| 5 | followed:
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| 6 |
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| 7 | state:
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| 8 | 1
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| 9 | do_cca:
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| 10 | yes
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| 11 | fzc:
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| 12 |
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| 13 | basis:
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| 14 | cc-pVTZ
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| 15 | integral_buffer:
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| 16 | opaque
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| 17 | method:
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| 18 | scf
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| 19 | auxbasis:
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| 20 |
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| 21 | test_integral_package:
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| 22 | intv3
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| 23 | test_calc:
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| 24 | energy
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| 25 | restart:
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| 26 | no
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| 27 | grid:
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| 28 | default
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| 29 | test_integral_buffer:
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| 30 | opaque array
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| 31 | frequencies:
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| 32 | no
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| 33 | docc:
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| 34 | auto
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| 35 | test_basis:
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| 36 | STO-3G cc-pVTZ
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| 37 | checkpoint:
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| 38 | no
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| 39 | symmetry:
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| 40 | c2v
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| 41 | socc:
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| 42 | auto
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| 43 | fzv:
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| 44 |
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| 45 | test_method:
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| 46 | scf
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| 47 | integral_package:
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| 48 | intv3
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| 49 | label:
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| 50 | cca integrals test
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| 51 | optimize:
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| 52 | no
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| 53 | molecule:
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| 54 | O 0.000000000 0 0.369372944
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| 55 | H 0.783975899 0 -0.184686472
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| 56 | H -0.783975899 0 -0.184686472
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| 57 |
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