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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/16058

Title: The importance of electron correlation on stacking interaction of adenine-thymine base-pair step in B-DNA: A quantum Monte Carlo study
Authors: Hongo, Kenta
Cuong, Nguyen Thanh
Maezono, Ryo
Keywords: Quantum Chemistry
Diffusion Monte Carlo
Density-Functional Theory
Dispersion
Issue Date: 2013-01-09
Publisher: American Chemical Society
Magazine name: Journal of Chemical Theory and Computation
Volume: 9
Number: 2
Start page: 1081
End page: 1086
DOI: 10.1021/ct301065f
Abstract: We report fixed-node diffusion Monte Carlo (DMC) calculations of stacking interaction energy between two adenine(A)–thymine(T) base pairs in B-DNA (AA:TT), for which reference data are available, obtained from a complete basis set estimate of CCSD(T) (coupled-cluster with singles, doubles, and perturbative triples). We consider four sets of nodal surfaces obtained from self-consistent field calculations and examine how the different nodal surfaces affect the DMC potential energy curves of the AA:TT molecule and the resulting stacking energies. We find that the DMC potential energy curves using the different nodes look similar to each other as a whole. We also benchmark the performance of various QC methods, including Hartree–Fock (HF) theory, second-order Møller–Plesset perturbation theory (MP2), and density functional theory (DFT). The DMC and recently developed DFT results of the stacking energy reasonably agree with the reference, while the HF, MP2, and conventional DFT methods give unsatisfactory results.
Rights: Kenta Hongo, Nguyen Thanh Cuong, and Ryo Maezono, Journal of Chemical Theory and Computation, 2013, 9(2), pp.1081-1086. This document is the unedited author's version of a Submitted Work that was subsequently accepted for publication in Journal of Chemical Theory and Computation, copyright (c) American Chemical Society after peer review. To access the final edited and published work, see http://dx.doi.org/10.1021/ct301065f
URI: http://hdl.handle.net/10119/16058
Material Type: author
Appears in Collections:b10-1. 雑誌掲載論文 (Journal Articles)

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