ccRepo

A correlation consistent basis sets repository

The correlation consistent family of basis sets have been developed over a number of years by the groups of Dunning, Peterson, Hill and others. This website provides some details about this family of basis sets and allows for their download in a number of formats.

A bibliography and information on the philosophy behind correlation consistent basis sets is also provided.

Select the element you would like to download basis sets for:
Group 1 2   3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
Period
1
1
2
2
3
4
5
6
7
8
9
10
3
11
12
13
14
15
16
17
18
4
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
5
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
6
55
56
*
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
7
87
88
**
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
 
*Lanthanoids *
57
58
59
60
61
62
63
64
65
66
67
68
69
70
**Actinoids **
89
90
91
92
93
94
95
96
97
98
99
100
101
102

The website authors thank WebElementsTM for making the source for one of their periodic table layouts available.

The original motivation behind this site was to create a repository for basis sets developed within the Hill group at the University of Sheffield. But, as all of these basis sets are of the correlation consistent type, the decision was taken to extend the idea to be a general repository for correlation consistent sets. These Gaussian basis sets for use in quantum chemistry were originally developed by Thom Dunning Jr., and have since been extended and further developed by a number of research groups, including those of Kirk Peterson at Washington State University, and Grant Hill at the University of Sheffield. An extended bibliography of these basis sets is available.

As general purpose atom-centred basis sets, correlation consistent basis sets can be used in a large number of electronic structure packages – many of which include at least some of the correlation consistent sets by default. However, they might not include sets for all available elements, or may not have the particular variation of the sets that are appropriate for the problem you are trying to address. The philosophy behind the correlation consistent basis sets and the different variations may be of some help in deciding which basis to use. The International Journal of Quantum Chemistry published my review of basis sets, which is free to read. Further general technical details on Gaussian basis sets can also be found in Frank Jensen's excellent review.

If you'd like to download basis sets from this repository in a scriptable way, you may be interested in look4bas by Michael Herbst.