Hill, J.G. and Platts, J.A. (2007) Spin-component scaling methods for weak and stacking interactions. Journal of Chemical Theory and Computation, 3(1), pp. 80-85. (doi: 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: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Hill, Dr John |
| Authors: | Hill, J.G., and Platts, J.A. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Journal of Chemical Theory and Computation |
| Publisher: | American Chemical Society |
| ISSN: | 1549-9618 |
| Published Online: | 29 November 2006 |
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