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:
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|---|
| 3 | STO-2G STO-3G STO-3G* STO-6G
|
|---|
| 4 | 3-21G 3-21G* 3-21++G 3-21++G*
|
|---|
| 5 | 4-31G
|
|---|
| 6 | 6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
|
|---|
| 7 | 6-311G 6-311G* 6-311G** 6-311++G**
|
|---|
| 8 | cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
|
|---|
| 9 | aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
|
|---|
| 10 | cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
|
|---|
| 11 | aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
|
|---|
| 12 | pc-0 pc-1 pc-2 pc-3 pc-4
|
|---|
| 13 | pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug
|
|---|
| 14 | test_method: scf
|
|---|
| 15 | gradient: yes
|
|---|
| 16 | #test_calc: opt
|
|---|
| 17 | test_molecule: h2 he lih beh2 bh nh3 ch2 h2o hf ne
|
|---|
| 18 | test_molecule_symmetry: d2h d2h c2v d2h c2v cs c2v c2v c2v d2h
|
|---|
| 19 | test_molecule_docc: - - - - 3,0,0,0 - 3,0,0,1 - - -
|
|---|
| 20 |
|
|---|
| 21 | restart: no
|
|---|
| 22 | checkpoint: no
|
|---|
| 23 |
|
|---|
| 24 | label: basis set test series 1
|
|---|
| 25 |
|
|---|
| 26 | h2:
|
|---|
| 27 | H 0 0 0.37
|
|---|
| 28 | H 0 0 -0.37
|
|---|
| 29 |
|
|---|
| 30 | he:
|
|---|
| 31 | He 0 0 0
|
|---|
| 32 |
|
|---|
| 33 | lih:
|
|---|
| 34 | Li 0 0 0.70
|
|---|
| 35 | H 0 0 -0.70
|
|---|
| 36 |
|
|---|
| 37 | beh2:
|
|---|
| 38 | Be 0.00 0.00 0.00
|
|---|
| 39 | H 0.00 0.00 1.30
|
|---|
| 40 | H 0.00 0.00 -1.30
|
|---|
| 41 |
|
|---|
| 42 | bh:
|
|---|
| 43 | B 0.00 0.00 0.00
|
|---|
| 44 | H 0.00 0.00 1.23
|
|---|
| 45 |
|
|---|
| 46 | b2h6:
|
|---|
| 47 | H 1.00 0.00 1.46
|
|---|
| 48 | H -1.00 0.00 1.46
|
|---|
| 49 | B 0.00 0.00 0.90
|
|---|
| 50 | H 0.00 0.94 0.00
|
|---|
| 51 | H 0.00 -0.94 0.00
|
|---|
| 52 | B 0.00 0.00 -0.90
|
|---|
| 53 | H 1.00 0.00 -1.46
|
|---|
| 54 | H -1.00 0.00 -1.46
|
|---|
| 55 |
|
|---|
| 56 | nh3:
|
|---|
| 57 | N 0.000000000 0.252365857 0.000000000
|
|---|
| 58 | H -0.486150513 -0.084121957 0.824716866
|
|---|
| 59 | H -0.486150513 -0.084121957 -0.824716866
|
|---|
| 60 | H 0.952301025 -0.084121957 0.000000000
|
|---|
| 61 |
|
|---|
| 62 | ch2:
|
|---|
| 63 | C 0.00 0.00 -0.10
|
|---|
| 64 | H 0.00 0.86 0.60
|
|---|
| 65 | H 0.00 -0.86 0.60
|
|---|
| 66 |
|
|---|
| 67 | c2h2:
|
|---|
| 68 | H 0.00 0.00 1.65
|
|---|
| 69 | C 0.00 0.00 0.58
|
|---|
| 70 | C 0.00 0.00 -0.58
|
|---|
| 71 | H 0.00 0.00 -1.65
|
|---|
| 72 |
|
|---|
| 73 | h2o:
|
|---|
| 74 | O 0.00 0.00 0.37
|
|---|
| 75 | H 0.78 0.00 -0.18
|
|---|
| 76 | H -0.78 0.00 -0.18
|
|---|
| 77 |
|
|---|
| 78 | hf:
|
|---|
| 79 | H 0 0 0.50
|
|---|
| 80 | F 0 0 -0.50
|
|---|
| 81 |
|
|---|
| 82 | ne:
|
|---|
| 83 | Ne 0 0 0
|
|---|
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