Spin-component scaling methods for weak and stacking interactions

Hill, John Grant and Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595 2007. Spin-component scaling methods for weak and stacking interactions. Journal of Chemical Theory and Computation 3 (1) , pp. 80-85. 10.1021/ct6002737

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Abstract

New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density fitted local second-order Møller−Plesset perturbation theory (DF-LMP2) that have been optimized for use in evaluating the interaction energy between nucleic acid base pairs. The optimal set of parameters completely neglects the contribution from antiparallel-spin electron pairs to the MP2 energy while scaling the parallel contribution by 1.76. These spin-component scaled for nucleobases (SCSN) parameters are obtained by minimizing, with respect to SCS parameters, the rms interaction energy error relative to the best available literature values, over a set of ten stacked nucleic acid base pairs. The applicability of this scaling to a wide variety of noncovalent interactions is verified through evaluation of a larger set of model complexes, including those dominated by dispersion and electrostatics.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Schools > Chemistry
Publisher:	ACS
ISSN:	1549-9618
Last Modified:	18 Oct 2022 13:09
URI:	https://orca.cardiff.ac.uk/id/eprint/12530

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