Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
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
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| Line | |
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| 1 |
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| 2 | test_basis: STO-3G 6-311G**
|
|---|
| 3 | test_method: uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81 ukmlyp
|
|---|
| 4 | gradient: yes
|
|---|
| 5 | test_molecule: h2o dh2 ch2
|
|---|
| 6 | test_molecule_symmetry: c2v d2h c2v
|
|---|
| 7 | test_molecule_multiplicity: 1 3 3
|
|---|
| 8 |
|
|---|
| 9 | restart: no
|
|---|
| 10 | checkpoint: no
|
|---|
| 11 |
|
|---|
| 12 | label: unrestricted open shell self consistent field tests (HF and DFT)
|
|---|
| 13 |
|
|---|
| 14 | h2o:
|
|---|
| 15 | O 0.000000000 0 0.369372944
|
|---|
| 16 | H 0.783975899 0 -0.184686472
|
|---|
| 17 | H -0.783975899 0 -0.184686472
|
|---|
| 18 |
|
|---|
| 19 | dh2:
|
|---|
| 20 | H 0.0 0.0 10.0
|
|---|
| 21 | H 0.0 0.0 -10.0
|
|---|
| 22 |
|
|---|
| 23 | ch2:
|
|---|
| 24 | C 0.000 0.000 -0.100
|
|---|
| 25 | H 0.000 0.857 0.596
|
|---|
| 26 | H 0.000 -0.857 0.596
|
|---|
| 27 |
|
|---|
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