Auxiliary basis sets for density fitting-MP2 calculations: Nonrelativistic triple-zeta all-electron correlation consistent basis sets for the 3d elements Sc-Zn

Hill, John Grant and Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595 2008. Auxiliary basis sets for density fitting-MP2 calculations: Nonrelativistic triple-zeta all-electron correlation consistent basis sets for the 3d elements Sc-Zn. The Journal of Chemical Physics 128 (4) , 044104. 10.1063/1.2826348

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Abstract

Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory (DF-MP2) have been optimized for use with the triple-ζ nonrelativistic all-electron correlation consistent orbital basis sets, cc-pVTZ-NR and aug-cc-pVTZ-NR, for the 3d elements Sc–Zn. The relative error in using these auxiliary basis sets is found to be around four orders of magnitude smaller than that from utilizing triple-ζ orbital basis sets rather than corresponding quadruple-ζ basis sets, in calculation of the correlation energy for a test set of 54 small to medium sized transition metal complexes

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Additional Information:	------- Publisher's copyright requirements "Copyright (2004) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Tian, Y and Li, G and Shinar, J and Wang, N. L. and Cook, B A and Anderegg, J. W. and Constant, A. P. and Russell, A M and Snyder, John Evan (2004) Electrical transport in amorphous semiconducting AlMgB14 films. Applied Physics Letters , 85 (7). pp. 1181-1183. ISSN 10773118 (10.1063/1.1781738)and may be found at http://apl.aip.org/resource/1/applab/v85/i7/p1181_s1."
Publisher:	American Institute of Physics
ISSN:	0021-9606
Last Modified:	09 May 2023 21:37
URI:	https://orca.cardiff.ac.uk/id/eprint/5991

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