Candidate_v1.6.1
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[0b990d] | 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 0.36937294 ]
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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 = "3-21G"
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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 | restart = no
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| 21 | % molecular coordinates for optimization
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| 22 | coor<SymmMolecularCoor>: (
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| 23 | molecule = $:molecule
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| 24 | generator<IntCoorGen>: (
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| 25 | molecule = $:molecule
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| 26 | )
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| 27 | )
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| 28 | do_energy = no
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| 29 | do_gradient = no
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| 30 | % method for computing the molecule's energy
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| 31 | mole<CLHF>: (
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| 32 | molecule = $:molecule
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| 33 | basis = $:basis
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| 34 | memory = 16000000
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| 35 | coor = $..:coor
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| 36 | guess_wavefunction<CLHF>: (
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| 37 | molecule = $:molecule
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| 38 | total_charge = 0
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| 39 | basis<GaussianBasisSet>: (
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| 40 | molecule = $:molecule
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| 41 | name = "STO-3G"
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| 42 | )
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| 43 | memory = 16000000
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| 44 | )
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| 45 | hessian<FinDispMolecularHessian>: (
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| 46 | only_totally_symmetric = yes
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| 47 | eliminate_cubic_terms = no
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| 48 | checkpoint = no
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| 49 | )
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| 50 | )
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| 51 | optimize = yes
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| 52 | % optimizer object for the molecular geometry
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| 53 | opt<NewtonOpt>: (
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| 54 | print_hessian = yes
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| 55 | max_iterations = 20
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| 56 | function = $..:mole
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| 57 | convergence<MolEnergyConvergence>: (
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| 58 | cartesian = yes
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| 59 | energy = $..:..:mole
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| 60 | )
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| 61 | )
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| 62 | )
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