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Last change
on this file since fe02bf was 30f2815, checked in by Frederik Heber <heber@…>, 12 years ago |
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MpqcParser now also understands "_n_ atoms geometry" lines.
- optimization throws out an additional id per atom which caused havoc when
copy&pasted and parsed so far. Right now, we discard the id, assuming they
are simply ascending, throwing exception if something else comes along.
- also added regression test on this.
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-
Property mode
set to
100644
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File size:
365 bytes
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| Rev | Line | |
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| [30f2815] | 1 | mpqc: (
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| 2 | savestate = no
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| 3 | do_gradient = yes
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| 4 | mole<CLHF>: (
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| 5 | molecule = $:molecule
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| 6 | basis = $:basis
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| 7 | maxiter = 1000
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| 8 | memory = 16000000
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| 9 | )
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| 10 | )
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| 11 | molecule<Molecule>: (
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| 12 | unit = angstrom
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| 13 | { n atoms geometry } = {
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| 14 | 1 O [ -0.505735 0 0 ]
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| 15 | 2 H [ 0.252867 0 0.504284 ]
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| 16 | 3 H [ 0.252867 0 -0.504284 ]
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| 17 | }
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| 18 | )
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| 19 | basis<GaussianBasisSet>: (
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| 20 | name = "3-21G"
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| 21 | molecule = $:molecule
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| 22 | )
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