source: ThirdParty/mpqc_open/src/bin/mpqc/validate/symm1.qci@ 86fb69

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
Last change on this file since 86fb69 was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 1.1 KB
Line 
1
2test_basis: STO-3G
3test_method: scf mp2
4gradient: yes
5test_molecule: c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
6 cub cub cub cub cub cub
7test_molecule_symmetry: d2h c2v cs c2 ci c1
8 d2h c2v cs c2 ci c1
9test_molecule_fzc: 2 2 2 2 2 2
10 8 8 8 8 8 8
11test_molecule_fzv: 2 2 2 2 2 2
12 4 4 4 4 4 4
13
14restart: no
15checkpoint: no
16
17label: symmetry test series 1
18
19c2h2:
20 H 0.00 0.00 1.65
21 C 0.00 0.00 0.58
22 C 0.00 0.00 -0.58
23 H 0.00 0.00 -1.65
24
25cub:
26 H 1.404 1.404 1.404
27 H -1.404 -1.404 1.404
28 H 1.404 -1.404 -1.404
29 H -1.404 1.404 -1.404
30 H -1.404 -1.404 -1.404
31 H 1.404 1.404 -1.404
32 H -1.404 1.404 1.404
33 H 1.404 -1.404 1.404
34 C 0.776 0.776 0.776
35 C -0.776 -0.776 0.776
36 C 0.776 -0.776 -0.776
37 C -0.776 0.776 -0.776
38 C -0.776 -0.776 -0.776
39 C 0.776 0.776 -0.776
40 C -0.776 0.776 0.776
41 C 0.776 -0.776 0.776
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