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symm1.qci@ d392067

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Last change on this file since d392067 was 5d30c1, checked in by Frederik Heber <heber@…>, 13 years ago

Initial commit based on 3.0.0alpha (here claimed as 2.4).

File size: 1.1 KB

Line
1
2	test_basis: STO-3G
3	test_method: scf mp2
4	gradient: yes
5	test_molecule: c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
6	cub cub cub cub cub cub
7	test_molecule_symmetry: d2h c2v cs c2 ci c1
8	d2h c2v cs c2 ci c1
9	test_molecule_fzc: 2 2 2 2 2 2
10	8 8 8 8 8 8
11	test_molecule_fzv: 2 2 2 2 2 2
12	4 4 4 4 4 4
13
14	restart: no
15	checkpoint: no
16
17	label: symmetry test series 1
18
19	c2h2:
20	H 0.00 0.00 1.65
21	C 0.00 0.00 0.58
22	C 0.00 0.00 -0.58
23	H 0.00 0.00 -1.65
24
25	cub:
26	H 1.404 1.404 1.404
27	H -1.404 -1.404 1.404
28	H 1.404 -1.404 -1.404
29	H -1.404 1.404 -1.404
30	H -1.404 -1.404 -1.404
31	H 1.404 1.404 -1.404
32	H -1.404 1.404 1.404
33	H 1.404 -1.404 1.404
34	C 0.776 0.776 0.776
35	C -0.776 -0.776 0.776
36	C 0.776 -0.776 -0.776
37	C -0.776 0.776 -0.776
38	C -0.776 -0.776 -0.776
39	C 0.776 0.776 -0.776
40	C -0.776 0.776 0.776
41	C 0.776 -0.776 0.776

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