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dft_hfhfsultrafine631gsauto.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: 3.6 KB

Line
1	h2:
2	H 0.0000000000 0.0000000000 0.3649837261
3	H 0.0000000000 0.0000000000 -0.3649837261
4
5	frequencies:
6	no
7	test_molecule_symmetry:
8	auto auto auto auto auto auto auto auto auto auto c2v d2h c2v c2v cs c2v c2v
9
10	alh:
11	Al 0.00 0.00 -0.001118
12	H 0.00 0.00 1.651118
13
14	gradient:
15	yes
16	socc:
17	auto
18	test_molecule_docc:
19	- - - - - - - - - - - - - 5,0,1,2 - - -
20
21	optimize:
22	no
23	docc:
24	-
25	fzc:
26
27	hcl:
28	H 0.0000 0.0000 0.6331
29	Cl 0.0000 0.0000 -0.6331
30
31	h2o:
32	O -0.0643722169 0.0000000000 0.0000000000
33	H 0.5089952746 0.0000000000 0.7540982555
34	H 0.5089952746 0.0000000000 -0.7540982555
35
36	ch4:
37	C 0.0000000000 0.0000000000 0.0000000000
38	H 0.0000000000 -0.8847967232 -0.6256580847
39	H 0.0000000000 0.8847967232 -0.6256580847
40	H -0.8847967232 0.0000000000 0.6256580847
41	H 0.8847967232 0.0000000000 0.6256580847
42
43	grid:
44	ultrafine
45	test_molecule:
46	h2 lih beh2 b2h6 nh3 ch4 c2h4 c2h2 h2o hf nah mgh2 alh sih2 ph3 h2s hcl
47
48	nh3:
49	N -0.0034916912 0.0850981908 0.0000000000
50	H -0.4697337384 -0.2845917194 0.8068357296
51	H -0.4697337384 -0.2845917194 -0.8068357296
52	H 0.9276944781 -0.2863720340 -0.0000000000
53
54	mgh2:
55	Mg 0.00 0.00 0.00000
56	H 0.00 0.00 1.71781
57	H 0.00 0.00 -1.71781
58
59	h2s:
60	S 0.0000 0.0000 0.6043
61	H 0.9730 0.0000 -0.2971
62	H -0.9730 0.0000 -0.2971
63
64	ph3:
65	P -0.0041 0.5472 0.0000
66	H -0.6045 -0.1814 1.0377
67	H -0.6045 -0.1814 -1.0377
68	H 1.1930 -0.1844 0.0000
69
70	basis:
71	6-31G*
72	nah:
73	Na 0 0 0.9571
74	H 0 0 -0.9571
75
76	restart:
77	no
78	test_basis:
79	6-31G*
80	beh2:
81	Be 0.0000000000 0.0000000000 0.0000000000
82	H 0.0000000000 0.0000000000 1.3342153178
83	H 0.0000000000 0.0000000000 -1.3342153178
84
85	method:
86	HFS
87	followed:
88
89	fzv:
90
91	lih:
92	Li 0.0000000000 0.0000000000 0.2936148994
93	H 0.0000000000 0.0000000000 -1.3419237162
94
95	fixed:
96
97	test_method:
98	HFS
99	label:
100	dft set test series
101	b2h6:
102	H 1.0369050385 0.0000000000 1.4625096424
103	H -1.0369050385 -0.0000000000 1.4625096424
104	B 0.0000000000 -0.0000000000 0.8890284659
105	H -0.0000000000 0.9696027632 0.0000000000
106	H -0.0000000000 -0.9696027632 0.0000000000
107	B 0.0000000000 -0.0000000000 -0.8890284659
108	H 1.0369050385 0.0000000000 -1.4625096424
109	H -1.0369050385 0.0000000000 -1.4625096424
110
111	c2h2:
112	H 0.0000000000 0.0000000000 1.6496819172
113	C 0.0000000000 0.0000000000 0.5927241884
114	C 0.0000000000 0.0000000000 -0.5927241884
115	H 0.0000000000 0.0000000000 -1.6496819172
116
117	c2h4:
118	C 0.0000000000 0.0000000000 0.6584663935
119	C 0.0000000000 0.0000000000 -0.6584663935
120	H 0.9143341544 0.0000000000 -1.2257013122
121	H -0.9143341544 0.0000000000 -1.2257013122
122	H 0.9143341544 0.0000000000 1.2257013122
123	H -0.9143341544 0.0000000000 1.2257013122
124
125	state:
126	1
127	molecule:
128	H 0.0000000000 0.0000000000 0.9051021455
129	F 0.0000000000 0.0000000000 -0.0058532739
130
131	sih2:
132	Si 0.00 0.0000 0.02361
133	H 0.00 -1.0971 -1.01181
134	H 0.00 1.0971 -1.01181
135
136	test_grid:
137	default ultrafine
138	hf:
139	H 0.0000000000 0.0000000000 0.9051021455
140	F 0.0000000000 0.0000000000 -0.0058532739
141
142	checkpoint:
143	no
144	symmetry:
145	auto

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