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Last change
on this file since 88bb6b was 61d69a4, checked in by Frederik Heber <heber@…>, 15 years ago |
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Added MpqcParser_Parameter class to MpqcParser.
- contains all extra info for the mpqc style config file.
- so far not prepared for setting details via action.
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Property mode
set to
100644
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File size:
395 bytes
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| 1 | % Created by MoleCuilder
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| 2 | mpqc: (
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| 3 | savestate = no
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| 4 | do_gradient = yes
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| 5 | mole<MBPT2>: (
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| 6 | basis = $:basis
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| 7 | molecule = $:molecule
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| 8 | memory = 16000000
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| 9 | reference<CLHF>: (
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| 10 | maxiter = 1000
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| 11 | basis = $:basis
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| 12 | molecule = $:molecule
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| 13 | memory = 16000000
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| 14 | )
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| 15 | )
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| 16 | )
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| 17 | molecule<Molecule>: (
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| 18 | unit = angstrom
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| 19 | { atoms geometry } = {
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| 20 | }
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| 21 | )
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| 22 | basis<GaussianBasisSet>: (
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| 23 | name = "3-21G"
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| 24 | molecule = $:molecule
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| 25 | )
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