Candidate_v1.6.1
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Last change
on this file was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago |
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Converted validate subfolder into autotest suite.
- so long only for target check0.
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-
Property mode
set to
100644
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File size:
1.5 KB
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| [398fcd] | 1 | % Emacs should use -*- KeyVal -*- mode
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| 2 | % this file was automatically generated
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| 3 | % label: water test series
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| 4 | % molecule specification
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| 5 | molecule<Molecule>: (
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| 6 | symmetry = C2
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| 7 | unit = angstrom
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| 8 | { atoms geometry } = {
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| 9 | O [ 0.000000000000 0.000000000000 0.369372944000 ]
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| 10 | H [ 0.783975899000 0.000000000000 -0.184686472000 ]
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| 11 | H [ -0.783975899000 0.000000000000 -0.184686472000 ]
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| 12 | }
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| 13 | )
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| 14 | % basis set specification
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| 15 | basis<GaussianBasisSet>: (
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| 16 | name = "STO-3G"
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| 17 | molecule = $:molecule
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| 18 | )
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| 19 | mpqc: (
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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<CLHF>: (
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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 = 32000000
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| 38 | total_charge = 0
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| 39 | multiplicity = 1
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| 40 | print_npa = yes
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| 41 | guess_wavefunction<CLHF>: (
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| 42 | molecule = $:molecule
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| 43 | total_charge = 0
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| 44 | multiplicity = 1
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| 45 | basis<GaussianBasisSet>: (
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| 46 | molecule = $:molecule
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| 47 | name = "STO-3G"
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| 48 | )
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| 49 | memory = 32000000
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| 50 | )
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| 51 | )
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| 52 | optimize = no
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| 53 | % optimizer object for the molecular geometry
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| 54 | opt<QNewtonOpt>: (
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| 55 | max_iterations = 20
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| 56 | function = $..:mole
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| 57 | update<BFGSUpdate>: ()
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| 58 | convergence<MolEnergyConvergence>: (
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| 59 | cartesian = yes
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| 60 | energy = $..:..:mole
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| 61 | )
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| 62 | )
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| 63 | )
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