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 | molecule:
|
|---|
| 3 | O 0.172 0.000 0.000
|
|---|
| 4 | H 0.745 0.000 0.754
|
|---|
| 5 | H 0.745 0.000 -0.754
|
|---|
| 6 |
|
|---|
| 7 | optimize: no
|
|---|
| 8 | checkpoint: no
|
|---|
| 9 |
|
|---|
| 10 | method: MP2-R12/A
|
|---|
| 11 |
|
|---|
| 12 | basis: cc-pVDZ
|
|---|
| 13 | auxbasis: aug-cc-pVTZ
|
|---|
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