| 1 | % Emacs should use -*- KeyVal -*- mode
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| 2 | % this file was automatically generated
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| 3 | % label: ne dimer mp2-r12 test series
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| 4 | % molecule specification
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| 5 | molecule<Molecule>: (
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| 6 | symmetry = D2H
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| 7 | unit = angstrom
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| 8 | { atoms geometry } = {
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| 9 | C [-0.000000000000 -0.000000000000 1.391500000000 ]
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| 10 | H [-0.000000000000 -0.000000000000 2.471500000000 ]
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| 11 | C [ 1.205074349366 -0.000000000000 0.695750000000 ]
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| 12 | H [ 2.140381785453 -0.000000000000 1.235750000000 ]
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| 13 | C [ 1.205074349366 -0.000000000000 -0.695750000000 ]
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| 14 | H [ 2.140381785453 0.000000000000 -1.235750000000 ]
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| 15 | C [-0.000000000000 0.000000000000 -1.391500000000 ]
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| 16 | H [-0.000000000000 0.000000000000 -2.471500000000 ]
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| 17 | C [-1.205074349366 0.000000000000 -0.695750000000 ]
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| 18 | H [-2.140381785453 0.000000000000 -1.235750000000 ]
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| 19 | C [-1.205074349366 -0.000000000000 0.695750000000 ]
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| 20 | H [-2.140381785453 0.000000000000 1.235750000000 ]
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| 21 | }
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| 22 | )
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| 23 | % basis set specification
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| 24 | basis<GaussianBasisSet>: (
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| 25 | name = "DZ (Dunning)"
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| 26 | molecule = $:molecule
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| 27 | )
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| 28 | mpqc: (
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| 29 | integrals<IntegralCints>: ()
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| 30 | checkpoint = no
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| 31 | savestate = no
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| 32 | restart = no
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| 33 | % molecular coordinates for optimization
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| 34 | coor<SymmMolecularCoor>: (
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| 35 | molecule = $:molecule
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| 36 | generator<IntCoorGen>: (
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| 37 | molecule = $:molecule
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| 38 | )
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| 39 | )
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| 40 | do_energy = yes
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| 41 | do_gradient = no
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| 42 | % method for computing the molecule's energy
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| 43 | mole<MBPT2_R12>: (
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| 44 | molecule = $:molecule
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| 45 | basis = $:basis
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| 46 | coor = $..:coor
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| 47 | memory = 36000000
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| 48 | stdapprox = "A"
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| 49 | nfzc = 0
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| 50 | r12ints = posix
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| 51 | r12ints_file = "./mbpt_mp2r12_c6h6_multipass.r12ints.dat"
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| 52 | aux_basis<GaussianBasisSet>: (
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| 53 | name = "cc-pVDZ"
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| 54 | molecule = $:molecule
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| 55 | )
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| 56 |
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| 57 | reference<CLHF>: (
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| 58 | molecule = $:molecule
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| 59 | basis = $:basis
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| 60 | total_charge = 0
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| 61 | multiplicity = 1
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| 62 | memory = 20000000
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| 63 | guess_wavefunction<CLHF>: (
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| 64 | molecule = $:molecule
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| 65 | total_charge = 0
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| 66 | multiplicity = 1
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| 67 | basis<GaussianBasisSet>: (
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| 68 | molecule = $:molecule
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| 69 | name = "DZ (Dunning)"
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| 70 | )
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| 71 | memory = 20000000
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| 72 | )
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| 73 | )
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| 74 | )
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| 75 | optimize = no
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| 76 | % optimizer object for the molecular geometry
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| 77 | opt<QNewtonOpt>: (
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| 78 | max_iterations = 20
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| 79 | function = $..:mole
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| 80 | update<BFGSUpdate>: ()
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| 81 | convergence<MolEnergyConvergence>: (
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| 82 | cartesian = yes
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| 83 | energy = $..:..:mole
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| 84 | )
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| 85 | )
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| 86 | )
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