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Last change
on this file since 52aacc was 5d30c1, checked in by Frederik Heber <heber@…>, 13 years ago |
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Initial commit based on 3.0.0alpha (here claimed as 2.4).
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Property mode
set to
100644
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File size:
682 bytes
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| 1 | % emacs should use -*- KeyVal -*- mode
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| 2 | % molecule specification
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| 3 | molecule<Molecule>: (
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| 4 | symmetry = C1
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| 5 | { atoms geometry } = {
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| 6 | O [ 0.0000000000 0.0000000000 0.8072934188 ]
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| 7 | H [ 1.4325589285 0.0000000000 -0.3941980761 ]
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| 8 | H [ -1.4325589285 0.0000000000 -0.3941980761 ]
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| 9 | }
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| 10 | )
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| 11 | % basis set specification
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| 12 | basis<GaussianBasisSet>: (
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| 13 | name = "STO-3G"
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| 14 | molecule = $:molecule
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| 15 | )
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| 16 | mpqc: (
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| 17 | checkpoint = no
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| 18 | savestate = no
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| 19 | % method for computing the molecule's energy
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| 20 | mole<CLHF>: (
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| 21 | molecule = $:molecule
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| 22 | basis = $:basis
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| 23 | memory = 16000000
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| 24 | )
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| 25 | % vibrational frequency input
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| 26 | freq<MolecularFrequencies>: (
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| 27 | molecule = $:molecule
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| 28 | )
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| 29 | )
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