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symm1_cubscfsto3gcs.qci

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Candidate_v1.7.1 stable v1.7.1

Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago
Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
Property mode set to `100644`
File size: 1.6 KB

Line
1	test_basis:
2	STO-3G
3	method:
4	scf
5	followed:
6
7	fzv:
8
9	fixed:
10
11	test_method:
12	scf mp2
13	frequencies:
14	no
15	test_molecule_symmetry:
16	d2h c2v cs c2 ci c1 d2h c2v cs c2 ci c1
17
18	label:
19	symmetry test series 1
20	c2h2:
21	H 0.00 0.00 1.65
22	C 0.00 0.00 0.58
23	C 0.00 0.00 -0.58
24	H 0.00 0.00 -1.65
25
26	gradient:
27	yes
28	socc:
29	auto
30	test_molecule_fzv:
31	2 2 2 2 2 2 4 4 4 4 4 4
32
33	state:
34	1
35	optimize:
36	no
37	docc:
38	auto
39	fzc:
40
41	molecule:
42	H 1.404 1.404 1.404
43	H -1.404 -1.404 1.404
44	H 1.404 -1.404 -1.404
45	H -1.404 1.404 -1.404
46	H -1.404 -1.404 -1.404
47	H 1.404 1.404 -1.404
48	H -1.404 1.404 1.404
49	H 1.404 -1.404 1.404
50	C 0.776 0.776 0.776
51	C -0.776 -0.776 0.776
52	C 0.776 -0.776 -0.776
53	C -0.776 0.776 -0.776
54	C -0.776 -0.776 -0.776
55	C 0.776 0.776 -0.776
56	C -0.776 0.776 0.776
57	C 0.776 -0.776 0.776
58
59	test_molecule:
60	c2h2 c2h2 c2h2 c2h2 c2h2 c2h2 cub cub cub cub cub cub
61
62	grid:
63	default
64	test_molecule_fzc:
65	2 2 2 2 2 2 8 8 8 8 8 8
66
67	basis:
68	STO-3G
69	checkpoint:
70	no
71	restart:
72	no
73	cub:
74	H 1.404 1.404 1.404
75	H -1.404 -1.404 1.404
76	H 1.404 -1.404 -1.404
77	H -1.404 1.404 -1.404
78	H -1.404 -1.404 -1.404
79	H 1.404 1.404 -1.404
80	H -1.404 1.404 1.404
81	H 1.404 -1.404 1.404
82	C 0.776 0.776 0.776
83	C -0.776 -0.776 0.776
84	C 0.776 -0.776 -0.776
85	C -0.776 0.776 -0.776
86	C -0.776 -0.776 -0.776
87	C 0.776 0.776 -0.776
88	C -0.776 0.776 0.776
89	C 0.776 -0.776 0.776
90
91	symmetry:
92	cs

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