Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
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 | |
|---|
| 1 | test_basis:
|
|---|
| 2 | cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
|
|---|
| 3 | c2h2ns:
|
|---|
| 4 | H 0.952627944162883 0.952627944162883 0.952627944162883
|
|---|
| 5 | C 0.334863156129983 0.334863156129983 0.334863156129983
|
|---|
| 6 | C -0.334863156129983 -0.334863156129983 -0.334863156129983
|
|---|
| 7 | H -0.952627944162883 -0.952627944162883 -0.952627944162883
|
|---|
| 8 |
|
|---|
| 9 | method:
|
|---|
| 10 | scf
|
|---|
| 11 | followed:
|
|---|
| 12 |
|
|---|
| 13 | fzv:
|
|---|
| 14 |
|
|---|
| 15 | fixed:
|
|---|
| 16 |
|
|---|
| 17 | test_method:
|
|---|
| 18 | scf
|
|---|
| 19 | frequencies:
|
|---|
| 20 | no
|
|---|
| 21 | test_molecule_symmetry:
|
|---|
| 22 | auto d2h c2v cs c2 ci c1
|
|---|
| 23 | label:
|
|---|
| 24 | symmetry test series 2
|
|---|
| 25 | c2h2:
|
|---|
| 26 | H 0.00 0.00 1.65
|
|---|
| 27 | C 0.00 0.00 0.58
|
|---|
| 28 | C 0.00 0.00 -0.58
|
|---|
| 29 | H 0.00 0.00 -1.65
|
|---|
| 30 |
|
|---|
| 31 | gradient:
|
|---|
| 32 | yes
|
|---|
| 33 | socc:
|
|---|
| 34 | auto
|
|---|
| 35 | state:
|
|---|
| 36 | 1
|
|---|
| 37 | optimize:
|
|---|
| 38 | no
|
|---|
| 39 | docc:
|
|---|
| 40 | auto
|
|---|
| 41 | fzc:
|
|---|
| 42 |
|
|---|
| 43 | molecule:
|
|---|
| 44 | H 0.00 0.00 1.65
|
|---|
| 45 | C 0.00 0.00 0.58
|
|---|
| 46 | C 0.00 0.00 -0.58
|
|---|
| 47 | H 0.00 0.00 -1.65
|
|---|
| 48 |
|
|---|
| 49 | test_molecule:
|
|---|
| 50 | c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
|
|---|
| 51 | grid:
|
|---|
| 52 | default
|
|---|
| 53 | test_molecule_gradient:
|
|---|
| 54 | no yes yes yes yes yes yes
|
|---|
| 55 | basis:
|
|---|
| 56 | cc-pVTZ
|
|---|
| 57 | checkpoint:
|
|---|
| 58 | no
|
|---|
| 59 | restart:
|
|---|
| 60 | no
|
|---|
| 61 | symmetry:
|
|---|
| 62 | c1
|
|---|
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