| 1 | % Emacs should use -*- KeyVal -*- mode
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| 2 | % this file was automatically generated
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| 3 | % label: symmetry test series 1
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| 4 | % molecule specification
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| 5 | molecule<Molecule>: (
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| 6 | symmetry = CS
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| 7 | unit = angstrom
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| 8 | { atoms geometry } = {
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| 9 | H [ 1.404000000000 1.404000000000 1.404000000000 ]
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| 10 | H [ -1.404000000000 -1.404000000000 1.404000000000 ]
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| 11 | H [ 1.404000000000 -1.404000000000 -1.404000000000 ]
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| 12 | H [ -1.404000000000 1.404000000000 -1.404000000000 ]
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| 13 | H [ -1.404000000000 -1.404000000000 -1.404000000000 ]
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| 14 | H [ 1.404000000000 1.404000000000 -1.404000000000 ]
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| 15 | H [ -1.404000000000 1.404000000000 1.404000000000 ]
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| 16 | H [ 1.404000000000 -1.404000000000 1.404000000000 ]
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| 17 | C [ 0.776000000000 0.776000000000 0.776000000000 ]
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| 18 | C [ -0.776000000000 -0.776000000000 0.776000000000 ]
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| 19 | C [ 0.776000000000 -0.776000000000 -0.776000000000 ]
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| 20 | C [ -0.776000000000 0.776000000000 -0.776000000000 ]
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| 21 | C [ -0.776000000000 -0.776000000000 -0.776000000000 ]
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| 22 | C [ 0.776000000000 0.776000000000 -0.776000000000 ]
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| 23 | C [ -0.776000000000 0.776000000000 0.776000000000 ]
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| 24 | C [ 0.776000000000 -0.776000000000 0.776000000000 ]
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| 25 | }
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| 26 | )
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| 27 | % basis set specification
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| 28 | basis<GaussianBasisSet>: (
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| 29 | name = "STO-3G"
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| 30 | molecule = $:molecule
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| 31 | )
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| 32 | mpqc: (
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| 33 | checkpoint = no
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| 34 | savestate = no
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| 35 | restart = no
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| 36 | % molecular coordinates for optimization
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| 37 | coor<SymmMolecularCoor>: (
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| 38 | molecule = $:molecule
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| 39 | generator<IntCoorGen>: (
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| 40 | molecule = $:molecule
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| 41 | )
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| 42 | )
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| 43 | do_energy = yes
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| 44 | do_gradient = yes
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| 45 | % method for computing the molecule's energy
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| 46 | mole<CLHF>: (
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| 47 | molecule = $:molecule
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| 48 | basis = $:basis
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| 49 | coor = $..:coor
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| 50 | memory = 32000000
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| 51 | total_charge = 0
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| 52 | multiplicity = 1
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| 53 | print_npa = yes
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| 54 | guess_wavefunction<CLHF>: (
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| 55 | molecule = $:molecule
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| 56 | total_charge = 0
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| 57 | multiplicity = 1
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| 58 | basis<GaussianBasisSet>: (
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| 59 | molecule = $:molecule
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| 60 | name = "STO-3G"
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| 61 | )
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| 62 | memory = 32000000
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| 63 | )
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| 64 | )
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| 65 | optimize = no
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| 66 | % optimizer object for the molecular geometry
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| 67 | opt<QNewtonOpt>: (
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| 68 | max_iterations = 20
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| 69 | function = $..:mole
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| 70 | update<BFGSUpdate>: ()
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| 71 | convergence<MolEnergyConvergence>: (
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| 72 | cartesian = yes
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| 73 | energy = $..:..:mole
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| 74 | )
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| 75 | )
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| 76 | )
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