Candidate_v1.6.1
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Last change
on this file was 3fb9ab, checked in by Frederik Heber <heber@…>, 9 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:
553 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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| [e3c4c5] | 3 | checkpoint = no
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| [3fb9ab] | 4 | restart = no
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| [c0e28c] | 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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| [e9dc19] | 22 | O [ -0.506 0 0 ]
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| 23 | H [ 0.253 0 0.504 ]
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| 24 | H [ 0.253 0 -0.504 ]
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| 25 | O [ 1.494 0 0 ]
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| 26 | H [ 2.253 0 0.504 ]
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| 27 | H [ 2.253 0 -0.504 ]
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| [c0e28c] | 28 | }
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| 29 | )
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| 30 | basis<GaussianBasisSet>: (
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| 31 | name = "3-21G"
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| 32 | molecule = $:molecule
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| 33 | )
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