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opt_h2scf631gsd2hopt.qci@ 482400e

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Last change on this file since 482400e 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: 1.0 KB

Line
1	test_basis:
2	6-31G*
3	beh2:
4	Be 0.00 0.00 0.00
5	H 0.00 0.00 1.30
6	H 0.00 0.00 -1.30
7
8	method:
9	scf
10	followed:
11
12	fzv:
13
14	h2:
15	H 0 0 0.37
16	H 0 0 -0.37
17
18	fixed:
19
20	test_method:
21	scf
22	frequencies:
23	no
24	test_molecule_symmetry:
25	d2h d2h d2h cs d2h c2v c2v
26	label:
27	optimization test series
28	c2h2:
29	H 0.00 0.00 1.65
30	C 0.00 0.00 0.58
31	C 0.00 0.00 -0.58
32	H 0.00 0.00 -1.65
33
34	b2h6:
35	H 1.00 0.00 1.46
36	H -1.00 0.00 1.46
37	B 0.00 0.00 0.90
38	H 0.00 0.94 0.00
39	H 0.00 -0.94 0.00
40	B 0.00 0.00 -0.90
41	H 1.00 0.00 -1.46
42	H -1.00 0.00 -1.46
43
44	socc:
45	auto
46	state:
47	1
48	optimize:
49	yes
50	docc:
51	auto
52	fzc:
53
54	h2o:
55	O 0.00 0.00 0.37
56	H 0.78 0.00 -0.18
57	H -0.78 0.00 -0.18
58
59	molecule:
60	H 0 0 0.37
61	H 0 0 -0.37
62
63	grid:
64	default
65	test_molecule:
66	h2 beh2 b2h6 nh3 c2h2 h2o hf
67	nh3:
68	N 0.000000000 0.252365857 0.000000000
69	H -0.486150513 -0.084121957 0.824716866
70	H -0.486150513 -0.084121957 -0.824716866
71	H 0.952301025 -0.084121957 0.000000000
72
73	test_calc:
74	opt
75	basis:
76	6-31G*
77	hf:
78	H 0 0 0.50
79	F 0 0 -0.50
80
81	checkpoint:
82	no
83	restart:
84	no
85	symmetry:
86	d2h

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