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Last change
on this file since fe02bf was e9dc19, checked in by Frederik Heber <heber@…>, 13 years ago |
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FIX: MpqcParser now does not center the written set of atoms anymore.
- This allows placing the molecule within the grid of the simulation domain.
- TESTFIX: adapted ParserMpqcUnitTest due to changed coordinates.
- TESTFIX: regression tests Parser/Mpqc and Atoms/Add due to changed
coordinates.
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-
Property mode
set to
100644
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File size:
522 bytes
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| Rev | Line | |
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| [c0e28c] | 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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| [e9dc19] | 20 | O [ -0.506 0 0 ]
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| 21 | H [ 0.253 0 0.504 ]
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| 22 | H [ 0.253 0 -0.504 ]
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| 23 | O [ 1.494 0 0 ]
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| 24 | H [ 2.253 0 0.504 ]
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| 25 | H [ 2.253 0 -0.504 ]
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| [c0e28c] | 26 | }
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| 27 | )
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| 28 | basis<GaussianBasisSet>: (
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| 29 | name = "3-21G"
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| 30 | molecule = $:molecule
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| 31 | )
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