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opt.qci@ 666f70

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Last change on this file since 666f70 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: 882 bytes

Line
1
2	test_basis: 6-31G*
3	test_method: scf
4	test_calc: opt
5	test_molecule: h2 beh2 b2h6 nh3 c2h2 h2o hf
6	test_molecule_symmetry: d2h d2h d2h cs d2h c2v c2v
7
8	restart: no
9	checkpoint: no
10
11	label: optimization test series
12
13	h2:
14	H 0 0 0.37
15	H 0 0 -0.37
16
17	beh2:
18	Be 0.00 0.00 0.00
19	H 0.00 0.00 1.30
20	H 0.00 0.00 -1.30
21
22	b2h6:
23	H 1.00 0.00 1.46
24	H -1.00 0.00 1.46
25	B 0.00 0.00 0.90
26	H 0.00 0.94 0.00
27	H 0.00 -0.94 0.00
28	B 0.00 0.00 -0.90
29	H 1.00 0.00 -1.46
30	H -1.00 0.00 -1.46
31
32	nh3:
33	N 0.000000000 0.252365857 0.000000000
34	H -0.486150513 -0.084121957 0.824716866
35	H -0.486150513 -0.084121957 -0.824716866
36	H 0.952301025 -0.084121957 0.000000000
37
38	c2h2:
39	H 0.00 0.00 1.65
40	C 0.00 0.00 0.58
41	C 0.00 0.00 -0.58
42	H 0.00 0.00 -1.65
43
44	h2o:
45	O 0.00 0.00 0.37
46	H 0.78 0.00 -0.18
47	H -0.78 0.00 -0.18
48
49	hf:
50	H 0 0 0.50
51	F 0 0 -0.50

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