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: cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
|
|---|
| 3 | test_method: scf
|
|---|
| 4 | gradient: yes
|
|---|
| 5 | test_molecule: c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
|
|---|
| 6 | test_molecule_symmetry: auto d2h c2v cs c2 ci c1
|
|---|
| 7 | test_molecule_gradient: no yes yes yes yes yes yes
|
|---|
| 8 |
|
|---|
| 9 | restart: no
|
|---|
| 10 | checkpoint: no
|
|---|
| 11 |
|
|---|
| 12 | label: symmetry test series 2
|
|---|
| 13 |
|
|---|
| 14 | c2h2:
|
|---|
| 15 | H 0.00 0.00 1.65
|
|---|
| 16 | C 0.00 0.00 0.58
|
|---|
| 17 | C 0.00 0.00 -0.58
|
|---|
| 18 | H 0.00 0.00 -1.65
|
|---|
| 19 |
|
|---|
| 20 | c2h2ns:
|
|---|
| 21 | H 0.952627944162883 0.952627944162883 0.952627944162883
|
|---|
| 22 | C 0.334863156129983 0.334863156129983 0.334863156129983
|
|---|
| 23 | C -0.334863156129983 -0.334863156129983 -0.334863156129983
|
|---|
| 24 | H -0.952627944162883 -0.952627944162883 -0.952627944162883
|
|---|
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