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:
945 bytes
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| 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 | C [ 0.000 0.000 -0.100]
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| 8 | H [ 0.000 0.857 0.596]
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| 9 | H [ 0.000 -0.857 0.596]
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| 10 | }
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| 11 | )
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| 12 | mpqc: (
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| 13 | checkpoint = no
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| 14 | savestate = no
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| 15 | do_gradient = yes
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| 16 | mole<HSOSKS>: (
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| 17 | molecule = $:molecule
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| 18 | multiplicity = 3
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| 19 | functional<SumDenFunctional>: (
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| 20 | coefs = [ 0.8 0.72 0.19 0.81]
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| 21 | a0 = 0.2
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| 22 | funcs: [
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| 23 | <SlaterXFunctional>: ()
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| 24 | <Becke88XFunctional>: ()
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| 25 | <VWN3LCFunctional>: ()
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| 26 | <LYPCFunctional>: ()
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| 27 | ]
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| 28 | )
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| 29 | basis<GaussianBasisSet>: (
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| 30 | name = "6-311G**"
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| 31 | molecule = $:molecule
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| 32 | )
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| 33 | memory = 16000000
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| 34 | guess_wavefunction<HSOSHF>: (
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| 35 | molecule = $:molecule
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| 36 | multiplicity = 3
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| 37 | memory = 8000000
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| 38 | basis<GaussianBasisSet>: (
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| 39 | name = "STO-3G"
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| 40 | molecule = $:molecule
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| 41 | )
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| 42 | )
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| 43 | )
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| 44 | )
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