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Last change
on this file since 88bb6b was 4cbca0, checked in by Frederik Heber <heber@…>, 15 years ago |
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Implemented full MpqcParser::load().
- regression tests for four theories: CLHF, CLKS, MBPT2, MBPT2_R12.
- extended regression test on set-mpqc-parameters by checking changed value
against a written file.
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-
Property mode
set to
100644
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File size:
679 bytes
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| Line | |
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| 1 | mpqc: (
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| 2 | savestate = no
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| 3 | do_gradient = yes
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| 4 | mole<MBPT2_R12>: (
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| 5 | molecule = $:molecule
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| 6 | basis = $:basis
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| 7 | aux_basis = $:abasis
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| 8 | stdapprox = "A'"
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| 9 | nfzc = 1
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| 10 | memory = 16000000
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| 11 | integrals<IntegralCints>:()
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| 12 | reference<CLHF>: (
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| 13 | molecule = $:molecule
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| 14 | basis = $:basis
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| 15 | maxiter = 1000
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| 16 | memory = 16000000
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| 17 | integrals<IntegralCints>:()
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| 18 | )
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| 19 | )
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| 20 | )
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| 21 | molecule<Molecule>: (
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| 22 | unit = angstrom
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| 23 | { atoms geometry } = {
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| 24 | O [ -0.505735 0 0 ]
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| 25 | H [ 0.252867 0 0.504284 ]
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| 26 | H [ 0.252867 0 -0.504284 ]
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| 27 | }
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| 28 | )
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| 29 | basis<GaussianBasisSet>: (
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| 30 | name = "3-21G"
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| 31 | molecule = $:molecule
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| 32 | )
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| 33 | % auxiliary basis set specification
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| 34 | abasis<GaussianBasisSet>: (
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| 35 | name = "aug-cc-pVDZ"
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| 36 | molecule = $:molecule
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| 37 | )
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