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 | multiplicity: 3
|
|---|
| 3 | molecule:
|
|---|
| 4 | C 0.000 0.000 -0.100
|
|---|
| 5 | H 0.000 0.857 0.596
|
|---|
| 6 | H 0.000 -0.857 0.596
|
|---|
| 7 |
|
|---|
| 8 | optimize: yes
|
|---|
| 9 | checkpoint: no
|
|---|
| 10 |
|
|---|
| 11 | method: UKS (xc = XALPHA)
|
|---|
| 12 |
|
|---|
| 13 | basis: 6-31G*
|
|---|
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