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
| Line | |
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| 1 |
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| 2 | test_basis: 6-31G*
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| 3 | test_method: mp2
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| 4 | test_symmetry: c2v
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| 5 | test_calc: energy opt
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| 6 | test_fzc: 0 1
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| 7 | test_fzv: 0 1
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| 8 |
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| 9 | restart: no
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| 10 | checkpoint: no
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| 11 |
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| 12 | label: water mp2 test series
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| 13 |
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| 14 | molecule:
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| 15 | O 0.000000000 0 0.369372944
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|---|
| 16 | H 0.783975899 0 -0.184686472
|
|---|
| 17 | H -0.783975899 0 -0.184686472
|
|---|
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