source: ThirdParty/mpqc_open/src/bin/mpqc/validate/basis2.qci@ dabe63

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph 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 PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes
Last change on this file since dabe63 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: 2.0 KB
Line 
1
2test_basis:
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
14test_method: scf
15#test_calc: opt
16gradient: yes
17test_molecule: nah mgh2 alh sih2 ph3 h2s hcl ar
18test_molecule_symmetry: c2v d2h c2v c2v cs c2v c2v d2h
19test_molecule_docc: - - - 5,0,1,2 - - - -
20
21restart: no
22checkpoint: no
23
24label: basis set test series 2
25
26nah:
27 Na 0 0 0.90
28 H 0 0 -0.90
29
30mgh2:
31 Mg 0.00 0.00 0.00
32 H 0.00 0.00 1.63
33 H 0.00 0.00 -1.63
34
35alh:
36 Al 0.00 0.00 0.00
37 H 0.00 0.00 1.65
38
39al2h6:
40 H 1.4266912574 0.0000000000 1.9754060128
41 H -1.4266912574 0.0000000000 1.9754060128
42 Al 0.0000000000 0.0000000000 1.2786127653
43 H 0.0000000000 1.1522921575 0.0000000000
44 H 0.0000000000 -1.1522921575 0.0000000000
45 Al 0.0000000000 0.0000000000 -1.2786127653
46 H 1.4266912574 0.0000000000 -1.9754060128
47 H -1.4266912574 0.0000000000 -1.9754060128
48
49sih2:
50 Si 0.00 0.00 0.02
51 H 0.00 -1.10 -1.01
52 H 0.00 1.10 -1.01
53
54si2h2:
55 H 0.0000000000 0.0000000000 2.4523138425
56 Si 0.0000000000 0.0000000000 0.9986062335
57 Si 0.0000000000 0.0000000000 -0.9986062335
58 H 0.0000000000 0.0000000000 -2.4523138425
59
60ph3:
61 P -0.0030062008 0.4698128553 0.0000000000
62 H -0.6149106543 -0.1558454669 1.0546274364
63 H -0.6149106543 -0.1558454669 -1.0546274364
64 H 1.2128275196 -0.1581219416 0.0000000000
65
66h2s:
67 S 0.0000000000 0.0000000000 0.5802901601
68 H 0.9900398836 0.0000000000 -0.2851450800
69 H -0.9900398836 0.0000000000 -0.2851450800
70
71hcl:
72 H 0.0000000000 0.0000000000 0.6263305932
73 Cl 0.0000000000 0.0000000000 -0.6263305932
74
75ar:
76 Ar 0 0 0
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