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Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: correlation consistent basis sets for the 5d elements Hf-Pt

Hill, J.G. (2011) Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: correlation consistent basis sets for the 5d elements Hf-Pt. Journal of Chemical Physics, 135(4), 044105. (doi: 10.1063/1.3615062)

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Publisher's URL: http://dx.doi.org/10.1063/1.3615062

Abstract

Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, cc-pwCVnZ-PP, aug-cc-pVnZ-PP, and aug-cc-pwCVnZ-PP orbital basis sets (used in conjunction with pseudopotentials) for the 5d transition metal elements Hf-Pt have been optimized for use in density fitting second-order Møller-Plesset perturbation theory and other correlated ab initio methods. Calculations of the second-order Møller-Plesset perturbation theory correlation energy, for a test set of small to medium sized molecules, indicate that the density fitting error when utilizing these sets is negligible at three to four orders of magnitude smaller than the orbital basis set incompleteness error.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Hill, Dr John
Authors: Hill, J.G.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Journal of Chemical Physics
Publisher:American Institute of Physics
ISSN:0021-9606
ISSN (Online):1089-7690
Published Online:22 July 2011
Copyright Holders:Copyright © 2011 American Institute of Physics
First Published:First published in Journal of Chemical Physics 135(4):044105
Publisher Policy:Reproduced in accordance with the copyright policy of the publisher

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