Candidate_v1.6.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
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| [0b990d] | 1 | % emacs should use -*- KeyVal -*- mode
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| 2 | molecule<Molecule>: (
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| 3 | symmetry = C1
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| 4 | unit = angstrom
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| 5 | { atoms geometry } = {
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| 6 | O [ 0.00000000 0.00000000 0.37000000 ]
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| 7 | H [ 0.78000000 0.00000000 -0.18000000 ]
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| 8 | H [ -0.78000000 0.00000000 -0.18000000 ]
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| 9 | }
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| 10 | )
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| 11 | basis<GaussianBasisSet>: (
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| 12 | name = "STO-3G"
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| 13 | molecule = $:molecule
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| 14 | )
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| 15 | mpqc: (
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| 16 | checkpoint = no
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| 17 | savestate = no
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| 18 | % MP2 is the new class. Change MP2 to MBPT2 to test
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| 19 | % against the standard MP2 code
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| 20 | mole<MP2>: (
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| 21 | molecule = $:molecule
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| 22 | basis = $:basis
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| 23 | reference<CLHF>: (
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| 24 | molecule = $:molecule
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| 25 | basis = $:basis
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| 26 | memory = 16000000
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| 27 | )
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| 28 | )
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| 29 | )
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| 30 |
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