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
| Rev | Line | |
|---|
| [0b990d] | 1 |
|
|---|
| 2 | test_basis: 6-311++G**
|
|---|
| 3 | test_method: scf hfs mp2 mp2v1 mp2v2 mp2v2lb zapt2v1 zapt2v2 zapt2v2lb
|
|---|
| 4 | test_molecule: h2o ch2
|
|---|
| 5 | test_gradient: yes yes
|
|---|
| 6 | test_molecule_symmetry: c2v c2v
|
|---|
| 7 | test_molecule_multiplicity: 1 3
|
|---|
| 8 | test_orthog_method: gramschmidt canonical symmetric
|
|---|
| 9 | test_lindep_tol: 0.0001 0.0500
|
|---|
| 10 |
|
|---|
| 11 | restart: no
|
|---|
| 12 | checkpoint: no
|
|---|
| 13 |
|
|---|
| 14 | label: orthogonalization set series
|
|---|
| 15 |
|
|---|
| 16 |
|
|---|
| 17 | h2o:
|
|---|
| 18 | O 0.00 0.00 0.37
|
|---|
| 19 | H 0.78 0.00 -0.18
|
|---|
| 20 | H -0.78 0.00 -0.18
|
|---|
| 21 |
|
|---|
| 22 | ch2:
|
|---|
| 23 | C 0.00 0.00 -0.10
|
|---|
| 24 | H 0.00 0.86 0.60
|
|---|
| 25 | H 0.00 -0.86 0.60
|
|---|
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