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 | STO-3G 6-311G**
|
|---|
| 3 | method:
|
|---|
| 4 | hf
|
|---|
| 5 | followed:
|
|---|
| 6 |
|
|---|
| 7 | fzv:
|
|---|
| 8 |
|
|---|
| 9 | fixed:
|
|---|
| 10 |
|
|---|
| 11 | test_method:
|
|---|
| 12 | hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
|
|---|
| 13 | frequencies:
|
|---|
| 14 | no
|
|---|
| 15 | test_molecule_symmetry:
|
|---|
| 16 | c1 c2v
|
|---|
| 17 | label:
|
|---|
| 18 | closed shell self consistent field tests (HF and DFT)
|
|---|
| 19 | gradient:
|
|---|
| 20 | yes
|
|---|
| 21 | socc:
|
|---|
| 22 | auto
|
|---|
| 23 | state:
|
|---|
| 24 | 1
|
|---|
| 25 | optimize:
|
|---|
| 26 | no
|
|---|
| 27 | docc:
|
|---|
| 28 | auto
|
|---|
| 29 | h2o:
|
|---|
| 30 | O 0.000000000 0 0.369372944
|
|---|
| 31 | H 0.783975899 0 -0.184686472
|
|---|
| 32 | H -0.783975899 0 -0.184686472
|
|---|
| 33 |
|
|---|
| 34 | fzc:
|
|---|
| 35 |
|
|---|
| 36 | molecule:
|
|---|
| 37 | O 0.000000000 0 0.369372944
|
|---|
| 38 | H 0.783975899 0 -0.184686472
|
|---|
| 39 | H -0.783975899 0 -0.184686472
|
|---|
| 40 |
|
|---|
| 41 | test_molecule:
|
|---|
| 42 | h2o h2o
|
|---|
| 43 | grid:
|
|---|
| 44 | default
|
|---|
| 45 | basis:
|
|---|
| 46 | STO-3G
|
|---|
| 47 | checkpoint:
|
|---|
| 48 | no
|
|---|
| 49 | restart:
|
|---|
| 50 | no
|
|---|
| 51 | symmetry:
|
|---|
| 52 | c2v
|
|---|
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