source: ThirdParty/mpqc_open/src/bin/mpqc/validate/dft.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: 3.4 KB
Line 
1
2test_basis: 6-31G*
3test_method: HFS
4gradient: yes
5test_molecule: h2 lih beh2 b2h6 nh3 ch4 c2h4 c2h2 h2o hf
6 nah mgh2 alh sih2 ph3 h2s hcl
7test_molecule_symmetry: auto auto auto auto auto auto auto auto auto auto
8 c2v d2h c2v c2v cs c2v c2v
9test_molecule_docc: - - - - - - - - - -
10 - - - 5,0,1,2 - - -
11test_grid: default ultrafine
12
13restart: no
14checkpoint: no
15
16label: dft set test series
17
18h2:
19 H 0.0000000000 0.0000000000 0.3649837261
20 H 0.0000000000 0.0000000000 -0.3649837261
21
22lih:
23 Li 0.0000000000 0.0000000000 0.2936148994
24 H 0.0000000000 0.0000000000 -1.3419237162
25
26beh2:
27 Be 0.0000000000 0.0000000000 0.0000000000
28 H 0.0000000000 0.0000000000 1.3342153178
29 H 0.0000000000 0.0000000000 -1.3342153178
30
31b2h6:
32 H 1.0369050385 0.0000000000 1.4625096424
33 H -1.0369050385 -0.0000000000 1.4625096424
34 B 0.0000000000 -0.0000000000 0.8890284659
35 H -0.0000000000 0.9696027632 0.0000000000
36 H -0.0000000000 -0.9696027632 0.0000000000
37 B 0.0000000000 -0.0000000000 -0.8890284659
38 H 1.0369050385 0.0000000000 -1.4625096424
39 H -1.0369050385 0.0000000000 -1.4625096424
40
41nh3:
42 N -0.0034916912 0.0850981908 0.0000000000
43 H -0.4697337384 -0.2845917194 0.8068357296
44 H -0.4697337384 -0.2845917194 -0.8068357296
45 H 0.9276944781 -0.2863720340 -0.0000000000
46
47ch4:
48 C 0.0000000000 0.0000000000 0.0000000000
49 H 0.0000000000 -0.8847967232 -0.6256580847
50 H 0.0000000000 0.8847967232 -0.6256580847
51 H -0.8847967232 0.0000000000 0.6256580847
52 H 0.8847967232 0.0000000000 0.6256580847
53
54c2h4:
55 C 0.0000000000 0.0000000000 0.6584663935
56 C 0.0000000000 0.0000000000 -0.6584663935
57 H 0.9143341544 0.0000000000 -1.2257013122
58 H -0.9143341544 0.0000000000 -1.2257013122
59 H 0.9143341544 0.0000000000 1.2257013122
60 H -0.9143341544 0.0000000000 1.2257013122
61
62c2h2:
63 H 0.0000000000 0.0000000000 1.6496819172
64 C 0.0000000000 0.0000000000 0.5927241884
65 C 0.0000000000 0.0000000000 -0.5927241884
66 H 0.0000000000 0.0000000000 -1.6496819172
67
68h2o:
69 O -0.0643722169 0.0000000000 0.0000000000
70 H 0.5089952746 0.0000000000 0.7540982555
71 H 0.5089952746 0.0000000000 -0.7540982555
72
73hf:
74 H 0.0000000000 0.0000000000 0.9051021455
75 F 0.0000000000 0.0000000000 -0.0058532739
76
77nah:
78 Na 0 0 0.9571
79 H 0 0 -0.9571
80
81mgh2:
82 Mg 0.00 0.00 0.00000
83 H 0.00 0.00 1.71781
84 H 0.00 0.00 -1.71781
85
86alh:
87 Al 0.00 0.00 -0.001118
88 H 0.00 0.00 1.651118
89
90sih2:
91 Si 0.00 0.0000 0.02361
92 H 0.00 -1.0971 -1.01181
93 H 0.00 1.0971 -1.01181
94
95ph3:
96 P -0.0041 0.5472 0.0000
97 H -0.6045 -0.1814 1.0377
98 H -0.6045 -0.1814 -1.0377
99 H 1.1930 -0.1844 0.0000
100
101h2s:
102 S 0.0000 0.0000 0.6043
103 H 0.9730 0.0000 -0.2971
104 H -0.9730 0.0000 -0.2971
105
106hcl:
107 H 0.0000 0.0000 0.6331
108 Cl 0.0000 0.0000 -0.6331
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