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
| Rev | Line | |
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| [0b990d] | 1 |
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| 2 | test_basis: STO-3G 6-311G**
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| 3 | test_method: hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81 kmlyp
|
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| 4 | gradient: yes
|
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| 5 | test_molecule: h2o h2o
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| 6 | test_molecule_symmetry: c1 c2v
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| 7 |
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| 8 | restart: no
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| 9 | checkpoint: no
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| 10 |
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| 11 | label: closed shell self consistent field tests (HF and DFT)
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| 12 |
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| 13 | h2o:
|
|---|
| 14 | O 0.000000000 0 0.369372944
|
|---|
| 15 | H 0.783975899 0 -0.184686472
|
|---|
| 16 | H -0.783975899 0 -0.184686472
|
|---|
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