Hill, John Grant and Platts, James Alexis ![]() |
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 |
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Date Type: | Publication |
Status: | Published |
Schools: | Chemistry |
Publisher: | ACS |
ISSN: | 1549-9618 |
Last Modified: | 18 Oct 2022 13:09 |
URI: | https://orca.cardiff.ac.uk/id/eprint/12530 |
Citation Data
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