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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:
1.8 KB
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| 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 = auto
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| 7 | unit = angstrom
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| 8 | { atoms geometry } = {
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| 9 | NE [ 0.000000000000 0.000000000000 2.000000000000 ]
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| 10 | NE [ 0.000000000000 0.000000000000 -2.000000000000 ]
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| 11 | }
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| 12 | )
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| 13 | % basis set specification
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| 14 | basis<GaussianBasisSet>: (
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| 15 | name = "cc-pVDZ"
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| 16 | molecule = $:molecule
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| 17 | )
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| 18 | mpqc: (
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| 19 | integrals<IntegralCints>: ()
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| 20 | checkpoint = no
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| 21 | savestate = no
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| 22 | restart = no
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| 23 | % molecular coordinates for optimization
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| 24 | coor<SymmMolecularCoor>: (
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| 25 | molecule = $:molecule
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| 26 | generator<IntCoorGen>: (
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| 27 | molecule = $:molecule
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| 28 | )
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| 29 | )
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| 30 | do_energy = yes
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| 31 | do_gradient = no
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| 32 | % method for computing the molecule's energy
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| 33 | mole<MBPT2_R12>: (
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| 34 | molecule = $:molecule
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| 35 | basis = $:basis
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| 36 | coor = $..:coor
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| 37 | memory = 2250000
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| 38 | stdapprox = "A"
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| 39 | nfzc = 2
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| 40 | r12ints = posix
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| 41 | r12ints_file = "./mbpt_mp2r12_ne2_multipass.r12ints.dat"
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| 42 | aux_basis<GaussianBasisSet>: (
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| 43 | name = "aug-cc-pVDZ"
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| 44 | molecule = $:molecule
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| 45 | )
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| 46 |
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| 47 | reference<CLHF>: (
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| 48 | molecule = $:molecule
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| 49 | basis = $:basis
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| 50 | total_charge = 0
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| 51 | multiplicity = 1
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| 52 | memory = 2500000
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| 53 | guess_wavefunction<CLHF>: (
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| 54 | molecule = $:molecule
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| 55 | total_charge = 0
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| 56 | multiplicity = 1
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| 57 | basis<GaussianBasisSet>: (
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| 58 | molecule = $:molecule
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| 59 | name = "DZ (Dunning)"
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| 60 | )
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| 61 | memory = 2500000
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| 62 | )
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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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