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: STO-3G cc-pVTZ
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| 3 | test_method: scf
|
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| 4 | test_symmetry: c2v
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| 5 | test_calc: energy
|
|---|
| 6 | test_integral_buffer: opaque array
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| 7 | test_integral_package: intv3
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|---|
| 8 |
|
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| 9 | restart: no
|
|---|
| 10 | checkpoint: no
|
|---|
| 11 | do_cca: yes
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| 12 |
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| 13 | label: cca integrals test
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| 14 |
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|---|
| 15 | molecule:
|
|---|
| 16 | O 0.000000000 0 0.369372944
|
|---|
| 17 | H 0.783975899 0 -0.184686472
|
|---|
| 18 | H -0.783975899 0 -0.184686472
|
|---|
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