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 | |
|---|
| [0b990d] | 1 |
|
|---|
| 2 | test_basis: STO-3G 6-311G**
|
|---|
| 3 | test_method: scf mp2
|
|---|
| 4 | test_symmetry: c2v c2 c1
|
|---|
| 5 | test_calc: energy opt
|
|---|
| 6 |
|
|---|
| 7 | restart: no
|
|---|
| 8 | checkpoint: no
|
|---|
| 9 |
|
|---|
| 10 | label: water test series
|
|---|
| 11 |
|
|---|
| 12 | molecule:
|
|---|
| 13 | O 0.000000000 0 0.369372944
|
|---|
| 14 | H 0.783975899 0 -0.184686472
|
|---|
| 15 | H -0.783975899 0 -0.184686472
|
|---|
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