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Last change
on this file since 5d30c1 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:
807 bytes
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| 1 | % molecule specification
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| 2 | molecule<Molecule>: (
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| 3 | symmetry = D2H
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| 4 | angstroms = yes
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| 5 | { atoms geometry } = {
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| 6 | C [ 0.0000 1.0094 0.0000 ]
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| 7 | C [ 0.0000 -1.0094 0.0000 ]
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| 8 | H [ 0.9174 1.6662 0.0000 ]
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| 9 | H [ -0.9174 -1.6662 0.0000 ]
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| 10 | H [ 0.9174 -1.6662 0.0000 ]
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| 11 | H [ -0.9174 1.6662 0.0000 ]
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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 = "3-21G"
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| 17 | molecule = $:molecule
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| 18 | )
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| 19 | mpqc: (
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| 20 | savestate = no
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| 21 | restart = no
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| 22 | do_energy = yes
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| 23 | do_gradient = no
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| 24 | % method for computing the molecule's energy
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| 25 | mole<MBPT2>: (
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| 26 | molecule = $:molecule
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| 27 | basis = $:basis
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| 28 | memory = 40000
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| 29 | nfzc = 2
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| 30 | nfzv = 2
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| 31 | method = mp
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| 32 | algorithm = v2
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| 33 | reference<CLHF>: (
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| 34 | molecule = $:molecule
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| 35 | basis = $:basis
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| 36 | memory = 16000000
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| 37 | )
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| 38 | )
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| 39 | )
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