Spin-component scaling methods for weak and stacking interactions

被引：132

作者：

Hill, J. Grant ^{[1
]}

Platts, James A. ^{[1
]}

机构：

[1] Cardiff Univ, Sch Chem, Cardiff CF10 3AT, Wales

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2007年 / 3卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1021/ct6002737

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density fitted local second-order Moller-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.

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页码：80 / 85

页数：6

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