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symm3.qci@ 4f20e7

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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 4f20e7 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: 7.0 KB

Line
1
2	test_basis: STO-3G
3	test_method: scf
4	gradient: yes
5	test_molecule: he_d2h_ h2o_c2v_ h2orot_c2v_
6	h2ostack_c2v_ h2ostack_c1_ az_c2_
7	c2h4_d2h_ c2h4_d2_ c2h4_c2v_
8	c2h2_d2h_ ch4_c2v_ hno_cs_
9	nh3_cs_ c2h6_c2h_ c2h4f2_c2h_
10	c2h2cl2f2_ci_ ch2nh_cs_ hcn_c2v_
11	c2h2_c2h_
12	test_molecule_symmetry: auto auto auto
13	auto auto auto
14	auto auto auto
15	auto auto auto
16	auto auto auto
17	auto auto auto
18	auto
19	test_molecule_multiplicity: 1 1 1
20	1 1 1
21	1 1 3
22	1 1 1
23	1 1 1
24	1 1 1
25	1
26
27	restart: no
28	checkpoint: no
29
30	label: symmetry test series 3
31
32	he_d2h_:
33	He 0.78397590 0.00000000 -0.18468647
34
35	h2o_c2v_:
36	O 0.00000000 0.00000000 0.36937294
37	H 0.78397590 0.00000000 -0.18468647
38	H -0.78397590 0.00000000 -0.18468647
39
40	h2orot_c2v_:
41	O 0.0 0.0 0.36937294
42	H 0.5 -0.5 -0.18468647
43	H -0.5 0.5 -0.18468647
44
45	h2ostack_c2v_:
46	O 0.00000000 0.70000000 0.36937294
47	H 0.78397590 0.70000000 -0.18468647
48	H -0.78397590 0.70000000 -0.18468647
49	O 0.00000000 -0.70000000 0.36937294
50	H 0.78397590 -0.70000000 -0.18468647
51	H -0.78397590 -0.70000000 -0.18468647
52
53	h2ostack_c1_:
54	O 0.00000000 0.7 0.36937294
55	H 0.78397590 0.7 -0.18468647
56	H -0.78397590 0.7 -0.18468647
57	O 0.00000000 -0.7 0.36937294
58	H 0.78397590 -0.7 -0.18468647
59	H -0.78397590 -0.70010 -0.18468647
60
61	az_c2_:
62	N 0.0000000000 0.0000000000 -0.7814182104
63	H 0.0000000000 0.0000000000 -1.7823843977
64	C -0.1305239413 -1.0256877124 0.0677647705
65	C 0.1305239413 1.0256877124 0.0677647705
66	H 0.9573953321 1.7135654218 -0.0065552280
67	H -0.9573953321 -1.7135654218 -0.0065552280
68	H 0.6519242803 -1.2285756006 0.7650438540
69	H -0.6519242803 1.2285756006 0.7650438540
70
71	c2h4_d2h_:
72	C -0.0000000000 0.0000000000 0.6754260312
73	C -0.0000000000 -0.0000000000 -0.6754260312
74	H 0.0000000000 0.9349720000 1.2491900312
75	H -0.0000000000 0.9349720000 -1.2491900312
76	H 0.0000000000 -0.9349720000 1.2491900312
77	H 0.0000000000 -0.9349720000 -1.2491900312
78
79	c2h4_d2_:
80	C -0.0000000000 0.0000000000 0.6754260312
81	C -0.0000000000 -0.0000000000 -0.6754260312
82	H 0.1000000000 0.9349720000 1.2491900312
83	H -0.1000000000 -0.9349720000 1.2491900312
84	H 0.1000000000 -0.9349720000 -1.2491900312
85	H -0.1000000000 0.9349720000 -1.2491900312
86
87	c2h4_c2v_:
88	C -0.0000000000 0.0000000000 0.6754260312
89	C -0.0000000000 -0.0000000000 -0.6754260312
90	H 0.0000000000 0.9349720000 1.2491900312
91	H 0.0000000000 -0.9349720000 1.2491900312
92	H 0.9349720000 -0.0000000000 -1.2491900312
93	H -0.9349720000 0.0000000000 -1.2491900312
94
95	c2h2_d2h_:
96	C 0.0000000000 0.0000000000 0.5838473500
97	C 0.0000000000 0.0000000000 -0.5838473500
98	H 0.0000000000 0.0000000000 1.6481778250
99	H 0.0000000000 0.0000000000 -1.6481778250
100
101	c2h2_c2h_:
102	C 0.1000000000 0.0000000000 0.5838473500
103	C -0.1000000000 0.0000000000 -0.5838473500
104	H -0.1000000000 0.0000000000 1.6481778250
105	H 0.1000000000 0.0000000000 -1.6481778250
106
107	ch4_c2v_:
108	C 0.0000000000 0.0000000000 0.0000000000
109	H -0.0000000000 0.8978879892 0.6346005682
110	H 0.8978879892 0.0000000000 -0.6346005682
111	H -0.0000000000 -0.8978879892 0.6346005682
112	H -0.8978879892 -0.0000000000 -0.6346005682
113
114	hno_cs_:
115	H 0.0006818551 0.0049963947 0.0000000000
116	N 1.0649376841 -0.0108821445 0.0000000000
117	O 1.4469604608 1.1545857497 0.0000000000
118
119	nh3_cs_:
120	N 0.0000000 0.1009222754 0.0000000000
121	H 0.9306492374 -0.3249332948 0.0000000000
122	H -0.4653246187 -0.3249331830 -0.8059658816
123	H -0.4653246187 -0.3249331830 0.8059658816
124
125	c2h6_c2h_:
126	C -0.7649739588 -0.0000000251 -0.0000000000
127	C 0.7649739588 0.0000000251 0.0000000000
128	H -1.1648059741 1.0275867189 -0.0000000000
129	H -1.1648059586 -0.5137883349 -0.8899130700
130	H -1.1648059586 -0.5137883349 0.8899130700
131	H 1.1648059741 -1.0275867189 0.0000000000
132	H 1.1648059586 0.5137883349 0.8899130700
133	H 1.1648059586 0.5137883349 -0.8899130700
134
135	c2h4f2_c2h_:
136	C -0.7649739588 -0.0000000000 -0.0000000000
137	C 0.7649739588 0.0000000000 0.0000000000
138	H -1.1648059741 1.0275867189 -0.0000000000
139	H -1.1648059586 -0.5137883349 -0.8899130700
140	F -1.1648059586 -0.5137883349 0.8899130700
141	H 1.1648059741 -1.0275867189 0.0000000000
142	H 1.1648059586 0.5137883349 0.8899130700
143	F 1.1648059586 0.5137883349 -0.8899130700
144
145	c2h2cl2f2_ci_:
146	C -0.7649739588 -0.0000000251 -0.0000000000
147	C 0.7649739588 0.0000000251 0.0000000000
148	H -1.1648059741 1.0275867189 -0.0000000000
149	Cl -1.1648059586 -0.5137883349 -0.8899130700
150	F -1.1648059586 -0.5137883349 0.8899130700
151	H 1.1648059741 -1.0275867189 0.0000000000
152	Cl 1.1648059586 0.5137883349 0.8899130700
153	F 1.1648059586 0.5137883349 -0.8899130700
154
155	ch2nh_cs_:
156	C 0.0052528981 -0.0034481158 0.0000000000
157	N 1.2911616648 -0.0104742704 0.0000000000
158	H -0.6303987559 0.9005568554 0.0000000000
159	H 1.6202353303 0.9675208104 0.0000000000
160	H -0.5232511373 -0.9688452795 0.0000000000
161
162	hcn_c2v_:
163	H 0.0000000000 0.0000000000 -0.0206369322
164	C 0.0000000000 0.0000000000 1.0582603897
165	N 0.0000000000 0.0000000000 2.2403465425

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