Candidate_v1.6.1
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| 1 | % -*- KeyVal -*-
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| 2 | % molecule specification
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| 3 | molecule<Molecule>: (
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| 4 | symmetry = C2V
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| 5 | angstroms = yes
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| 6 | { atoms geometry } = {
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| 7 | O [ 0.00000000 0.00000000 0.36937294 ]
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| 8 | H [ 0.78397590 0.00000000 -0.18468647 ]
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| 9 | H [ -0.78397590 0.00000000 -0.18468647 ]
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| 10 | }
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| 11 | )
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| 12 | % basis set specification
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| 13 | basis<GaussianBasisSet>: (
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| 14 | name = "STO-3G"
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| 15 | molecule = $:molecule
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| 16 | )
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| 17 | mpqc: (
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| 18 | savestate = yes
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| 19 | restart = no
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| 20 | do_energy = yes
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| 21 | do_gradient = yes
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| 22 | % method for computing the molecule's energy
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| 23 | mole<CLKS>: (
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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 | functional<StdDenFunctional>: ( name = "mPWPW91" )
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| 28 | reference<CLHF>: (
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| 29 | molecule = $:molecule
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| 30 | basis = $:basis
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| 31 | memory = 16000000
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| 32 | )
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| 33 | )
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| 34 | )
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