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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:
1011 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 = C2V
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| 5 | unit = angstrom
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| 6 | { atoms geometry } = {
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| 7 | O [ 0.00000000 0.00000000 0.37000000 ]
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| 8 | H [ 0.78000000 0.00000000 -0.18000000 ]
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| 9 | H [ -0.78000000 0.00000000 -0.18000000 ]
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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 = "6-31G*"
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| 15 | molecule = $:molecule
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| 16 | )
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| 17 | mpqc: (
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| 18 | checkpoint = no
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| 19 | savestate = no
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| 20 | % molecular coordinates for optimization
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| 21 | coor<SymmMolecularCoor>: (
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| 22 | molecule = $:molecule
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| 23 | generator<IntCoorGen>: (
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| 24 | molecule = $:molecule
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| 25 | )
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| 26 | )
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| 27 | % method for computing the molecule's energy
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| 28 | mole<CLHF>: (
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| 29 | molecule = $:molecule
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| 30 | basis = $:basis
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| 31 | coor = $..:coor
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| 32 | memory = 16000000
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| 33 | )
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| 34 | % optimizer object for the molecular geometry
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| 35 | opt<QNewtonOpt>: (
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| 36 | function = $..:mole
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| 37 | update<BFGSUpdate>: ()
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| 38 | convergence<MolEnergyConvergence>: (
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| 39 | cartesian = yes
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| 40 | energy = $..:..:mole
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| 41 | )
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| 42 | )
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| 43 | )
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