stable
v1.7.0
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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:
431 bytes
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| Line | |
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| 1 | mpqc: (
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| 2 | checkpoint = no
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| 3 | restart = no
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| 4 | savestate = no
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| 5 | do_gradient = yes
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| 6 | mole<CLKS>: (
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| 7 | functional<StdDenFunctional>:(name=B3LYP)
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| 8 | molecule = $:molecule
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| 9 | basis = $:basis
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| 10 | maxiter = 499
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| 11 | memory = 16000000
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| 12 | )
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| 13 | )
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| 14 | molecule<Molecule>: (
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| 15 | unit = angstrom
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| 16 | { atoms geometry } = {
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| 17 | O [ -0.505735 0 0 ]
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| 18 | H [ 0.252867 0 0.504284 ]
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| 19 | H [ 0.252867 0 -0.504284 ]
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| 20 | }
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| 21 | )
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| 22 | basis<GaussianBasisSet>: (
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| 23 | name = "4-31G"
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| 24 | molecule = $:molecule
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| 25 | )
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