Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
| Line | |
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| 1 |
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| 2 | test_basis: 6-31G*
|
|---|
| 3 | test_method: scf
|
|---|
| 4 | test_calc: opt
|
|---|
| 5 | test_molecule: h2 beh2 b2h6 nh3 c2h2 h2o hf
|
|---|
| 6 | test_molecule_symmetry: d2h d2h d2h cs d2h c2v c2v
|
|---|
| 7 |
|
|---|
| 8 | restart: no
|
|---|
| 9 | checkpoint: no
|
|---|
| 10 |
|
|---|
| 11 | label: optimization test series
|
|---|
| 12 |
|
|---|
| 13 | h2:
|
|---|
| 14 | H 0 0 0.37
|
|---|
| 15 | H 0 0 -0.37
|
|---|
| 16 |
|
|---|
| 17 | beh2:
|
|---|
| 18 | Be 0.00 0.00 0.00
|
|---|
| 19 | H 0.00 0.00 1.30
|
|---|
| 20 | H 0.00 0.00 -1.30
|
|---|
| 21 |
|
|---|
| 22 | b2h6:
|
|---|
| 23 | H 1.00 0.00 1.46
|
|---|
| 24 | H -1.00 0.00 1.46
|
|---|
| 25 | B 0.00 0.00 0.90
|
|---|
| 26 | H 0.00 0.94 0.00
|
|---|
| 27 | H 0.00 -0.94 0.00
|
|---|
| 28 | B 0.00 0.00 -0.90
|
|---|
| 29 | H 1.00 0.00 -1.46
|
|---|
| 30 | H -1.00 0.00 -1.46
|
|---|
| 31 |
|
|---|
| 32 | nh3:
|
|---|
| 33 | N 0.000000000 0.252365857 0.000000000
|
|---|
| 34 | H -0.486150513 -0.084121957 0.824716866
|
|---|
| 35 | H -0.486150513 -0.084121957 -0.824716866
|
|---|
| 36 | H 0.952301025 -0.084121957 0.000000000
|
|---|
| 37 |
|
|---|
| 38 | c2h2:
|
|---|
| 39 | H 0.00 0.00 1.65
|
|---|
| 40 | C 0.00 0.00 0.58
|
|---|
| 41 | C 0.00 0.00 -0.58
|
|---|
| 42 | H 0.00 0.00 -1.65
|
|---|
| 43 |
|
|---|
| 44 | h2o:
|
|---|
| 45 | O 0.00 0.00 0.37
|
|---|
| 46 | H 0.78 0.00 -0.18
|
|---|
| 47 | H -0.78 0.00 -0.18
|
|---|
| 48 |
|
|---|
| 49 | hf:
|
|---|
| 50 | H 0 0 0.50
|
|---|
| 51 | F 0 0 -0.50
|
|---|
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