Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Spin-component scaling methods for weak and stacking interactions

Hill, John Grant and Platts, James Alexis 2007. Spin-component scaling methods for weak and stacking interactions. Journal of Chemical Theory and Computation 3 (1) , pp. 80-85. 10.1021/ct6002737

Full text not available from this repository.

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: Chemistry
Publisher: ACS
ISSN: 1549-9618
Last Modified: 04 Jun 2017 02:50
URI: http://orca.cf.ac.uk/id/eprint/12530

Citation Data

Cited 111 times in Google Scholar. View in Google Scholar

Cited 127 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item