Hill, J.G. and Platts, J.A. (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. (doi: 10.1021/ct8005584)
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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: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Hill, Dr John |
| Authors: | Hill, J.G., and Platts, J.A. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Journal of Chemical Theory and Computation |
| Publisher: | American Chemical Society |
| ISSN: | 1549-9618 |
| Published Online: | 30 January 2009 |
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