Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 5, Issue 3, Pages 500-505Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct8005584
Keywords
-
Ask authors/readers for more resources
Auxiliary basis sets for use in density fitting second-order Moller-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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available