Journal article
Optimized auxiliary basis sets for explicitly correlated methods
The Journal of chemical physics, Vol.129(18), pp.184108-184108-7
11/14/2008
Handle:
https://hdl.handle.net/2376/109590
PMID: 19045387
Abstract
Auxiliary basis sets for use in explicitly correlated MP2-F12 and CCSD-F12 methods, in which three- and four-electron integrals are approximated as products of two-electron integrals through the resolution of the identity (RI), have been optimized for the elements H, B-Ne, and Al-Ar. Fully matched to the recently constructed cc-pVnZ-F12 orbital basis sets, these new auxiliary basis sets result in very small RI errors, as exemplified by the calculated atomization energies of 42 molecules at the MP2-F12 level. Their utility in calculating smooth potential energy surfaces is also demonstrated in calculations of the spectroscopic properties of several diatomic molecules.
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Details
- Title
- Optimized auxiliary basis sets for explicitly correlated methods
- Creators
- Kazim E Yousaf - Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USAKirk A Peterson
- Publication Details
- The Journal of chemical physics, Vol.129(18), pp.184108-184108-7
- Academic Unit
- Chemistry, Department of
- Publisher
- United States
- Identifiers
- 99900547313601842
- Language
- English
- Resource Type
- Journal article