Candidate_v1.6.1
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Last change
on this file was 3fb9ab, checked in by Frederik Heber <heber@…>, 8 years ago |
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FIX: Preventing MPQC from using old temp files for restart.
- TESTFIX: needed to add "checkstate=no" to file contents contained in unit
test.
- TESTFIX: needed to adapt all check .in files of MPQC and other regression
tests.
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-
Property mode
set to
100644
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File size:
443 bytes
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| 1 | % Created by MoleCuilder
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| 2 | mpqc: (
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| 3 | checkpoint = no
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| 4 | restart = no
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| 5 | savestate = no
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| 6 | do_gradient = yes
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| 7 | mole<MBPT2>: (
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| 8 | basis = $:basis
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| 9 | molecule = $:molecule
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| 10 | memory = 16000000
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| 11 | reference<CLHF>: (
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| 12 | maxiter = 1000
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| 13 | basis = $:basis
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| 14 | molecule = $:molecule
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| 15 | memory = 16000000
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| 16 | )
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| 17 | )
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| 18 | )
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| 19 | molecule<Molecule>: (
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| 20 | unit = angstrom
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| 21 | { atoms geometry } = {
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| 22 | H [ 10 10 10 ]
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| 23 | }
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| 24 | )
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| 25 | basis<GaussianBasisSet>: (
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| 26 | name = "3-21G"
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| 27 | molecule = $:molecule
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| 28 | )
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