Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
Candidate_v1.7.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
stable
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Last change
on this file since 70f2a1 was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago |
|
Converted validate subfolder into autotest suite.
- so long only for target check0.
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-
Property mode
set to
100644
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File size:
659 bytes
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| Rev | Line | |
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| [398fcd] | 1 | % emacs should use -*- KeyVal -*- mode
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| 2 | % molecule specification
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| 3 | molecule<Molecule>: (
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| 4 | symmetry = C2V
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| 5 | unit = angstrom
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| 6 | { atoms geometry } = {
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| 7 | C [ 0.000 0.000 -0.100]
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|---|
| 8 | H [ 0.000 0.857 0.596]
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| 9 | H [ 0.000 -0.857 0.596]
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| 10 | }
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| 11 | )
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| 12 | mpqc: (
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| 13 | checkpoint = no
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| 14 | savestate = no
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| 15 | do_gradient = yes
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| 16 | mole<OSSHF>: (
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| 17 | molecule = $:molecule
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| 18 | basis<GaussianBasisSet>: (
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| 19 | name = "6-311G**"
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| 20 | molecule = $:molecule
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| 21 | )
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| 22 | memory = 16000000
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| 23 | guess_wavefunction<OSSHF>: (
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| 24 | molecule = $:molecule
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| 25 | memory = 8000000
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| 26 | basis<GaussianBasisSet>: (
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| 27 | name = "STO-3G"
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| 28 | molecule = $:molecule
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| 29 | )
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| 30 | )
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| 31 | )
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| 32 | )
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