We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Unbiased auxiliary basis sets for accurate two-electron integral approximations.
- Authors
Aquilante, Francesco; Lindh, Roland; Pedersen, Thomas Bondo
- Abstract
We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and general technique for generating auxiliary basis sets for the density fitting approximation. The atomic CD (aCD) auxiliary basis set is calculated on the fly and is not biased toward a particular quantum chemical method. Moreover, the accuracy of the aCD basis set can be controlled with a single parameter.
- Publication
The Journal of chemical physics, 2007, Vol 127, Issue 11, p114107
- ISSN
0021-9606
- Publication type
Journal Article
- DOI
10.1063/1.2777146