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symm1_c2h2scfsto3gc2.qci

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Candidate_v1.6.1

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: 1.3 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 0.00 0.00 1.65
43	C 0.00 0.00 0.58
44	C 0.00 0.00 -0.58
45	H 0.00 0.00 -1.65
46
47	test_molecule:
48	c2h2 c2h2 c2h2 c2h2 c2h2 c2h2 cub cub cub cub cub cub
49
50	grid:
51	default
52	test_molecule_fzc:
53	2 2 2 2 2 2 8 8 8 8 8 8
54
55	basis:
56	STO-3G
57	checkpoint:
58	no
59	restart:
60	no
61	cub:
62	H 1.404 1.404 1.404
63	H -1.404 -1.404 1.404
64	H 1.404 -1.404 -1.404
65	H -1.404 1.404 -1.404
66	H -1.404 -1.404 -1.404
67	H 1.404 1.404 -1.404
68	H -1.404 1.404 1.404
69	H 1.404 -1.404 1.404
70	C 0.776 0.776 0.776
71	C -0.776 -0.776 0.776
72	C 0.776 -0.776 -0.776
73	C -0.776 0.776 -0.776
74	C -0.776 -0.776 -0.776
75	C 0.776 0.776 -0.776
76	C -0.776 0.776 0.776
77	C 0.776 -0.776 0.776
78
79	symmetry:
80	c2

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