Calculating interaction energies in transition metal complexes with local electron correlation methods

Hill, John Grant and Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595 2008. Calculating interaction energies in transition metal complexes with local electron correlation methods. Journal of Chemical Physics 129 (13) 10.1063/1.2982790

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Abstract

The results of density fitting and local approximations applied to the calculation of transition metal–ligand binding energies using second order Møller–Plesset perturbation theory are reported. This procedure accurately reproduces counterpoise corrected binding energies from the canonical method for a range of test complexes. While counterpoise corrections for basis set superposition error are generally small, this procedure can be time consuming, and in some cases gives rise to unphysical dissociation of complexes. In circumventing this correction, a local treatment of electron correlation offers major efficiency savings with little loss of accuracy. The use of density fitting for the underlying Hartree–Fock calculations is also tested for sample Ru complexes, leading to further efficiency gains but essentially no loss in accuracy.

Item Type:	Article
Status:	Published
Schools:	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:	AIP
ISSN:	0021-9606
Last Modified:	02 May 2023 17:20
URI:	https://orca.cardiff.ac.uk/id/eprint/5989

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