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
|
Last change
on this file since 70f2a1 was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago |
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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:
1017 bytes
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| 1 | % -*- KeyVal -*-
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| 2 |
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| 3 | molecule<Molecule>: (
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| 4 | symmetry = C1
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| 5 | angstroms = no
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| 6 | charge = [ 0.1 0.1 0.1 0.1 ]
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| 7 | include_q = 0 % set to 0 for QM/MM
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| 8 | include_qq = 1 % set to 0 for QM/MM
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| 9 | { atoms geometry } = {
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| 10 | Q [ 0.0 0.0 2.0 ]
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| 11 | Q [ 0.0 0.0 -2.0 ]
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| 12 | Q [ 4.0 0.0 0.0 ]
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| 13 | Q [ -4.0 0.0 0.0 ]
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| 14 | O [ 0.0000 0.0000 0.7450 ]
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| 15 | H [ 1.4000 0.0000 -0.4000 ]
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| 16 | H [ -1.4000 0.0000 -0.4000 ]
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| 17 | }
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| 18 | )
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| 19 |
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| 20 | basis<GaussianBasisSet>: (
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| 21 | name = "3-21G*"
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| 22 | molecule = $:molecule
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| 23 | )
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| 24 |
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| 25 | mpqc: (
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| 26 | checkpoint = no
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| 27 | savestate = no
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| 28 | do_energy = yes
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| 29 | do_gradient = yes
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| 30 | mole<CLHF>: (
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| 31 | molecule = $:molecule
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| 32 | basis = $:basis
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| 33 | memory = 16000000
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| 34 | guess_wavefunction<CLHF>: (
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| 35 | molecule = $:molecule
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| 36 | basis<GaussianBasisSet>: (
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| 37 | molecule = $:molecule
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| 38 | name = "STO-3G"
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| 39 | )
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| 40 | memory = 16000000
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| 41 | )
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| 42 | )
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| 43 | )
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