Auxiliary basis sets for density-fitted MP2 calculations: correlation-consistent basis sets for the 4d elements

Hill, John Grant and Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595 2009. Auxiliary basis sets for density-fitted MP2 calculations: correlation-consistent basis sets for the 4d elements. Journal of Chemical Theory and Computation 5 (3) , pp. 500-505. 10.1021/ct8005584

Full text not available from this repository.

Abstract

Auxiliary basis sets for use in density fitting second-order Møller−Plesset perturbation theory and other correlated ab initio methods have been developed for the 4d transition metal elements Y−Tc and Rh−Pd (sets for Ru, Ag, and Cd are already available), to be used in conjunction with the correlation consistent basis sets with pseudopotentials cc-pVnZ-PP and aug-cc-pVnZ-PP. Correlation energy calculations for a test set of small- to medium-sized transition metal complexes encompassing a variety of oxidation states show that the error in using these auxiliary basis sets is around 3−4 orders of magnitude smaller than the error due to orbital basis set size. The effect of truncating the auxiliary basis sets to remove higher angular momentum functions is also considered.

Item Type:	Article
Status:	Published
Schools:	Schools > Chemistry
Publisher:	ACS
ISSN:	1549-9618
Last Modified:	17 Oct 2022 09:52
URI:	https://orca.cardiff.ac.uk/id/eprint/5993

Citation Data

Cited 17 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item