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Last change
on this file since 42a775 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:
1.0 KB
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| 1 | % molecule specification
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| 2 | molecule<Molecule>: (
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| 3 | symmetry = C2V
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| 4 | angstroms = yes
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| 5 | { atoms geometry } = {
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| 6 | O [ 0.00000000 0.00000000 0.36937294 ]
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| 7 | H [ 0.78397590 0.00000000 -0.18468647 ]
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| 8 | H [ -0.78397590 0.00000000 -0.18468647 ]
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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 = yes
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| 18 | savestate = no
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| 19 | restart = 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 | do_energy = yes
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| 28 | do_gradient = no
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| 29 | % method for computing the molecule's energy
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| 30 | mole<CLHF>: (
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| 31 | molecule = $:molecule
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| 32 | basis = $:basis
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| 33 | coor = $..:coor
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| 34 | memory = 16000000
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| 35 | )
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| 36 | % optimizer object for the molecular geometry
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| 37 | opt<QNewtonOpt>: (
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| 38 | max_iterations = 1
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| 39 | function = $..:mole
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| 40 | update<BFGSUpdate>: ()
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| 41 | convergence<MolEnergyConvergence>: (
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| 42 | cartesian = yes
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| 43 | energy = $..:..:mole
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| 44 | )
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| 45 | )
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| 46 | )
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