The importance of electron correlation on stacking interaction of adenine-thymine base-pair step in B-DNA: A quantum Monte Carlo study

• Hongo, Kenta

• Cuong, Nguyen Thanh

• Maezono, Ryo

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.

identifier:https://dspace.jaist.ac.jp/dspace/handle/10119/16058

Journal

• Journal of Chemical Theory and Computation

  Journal of Chemical Theory and Computation 9 (2), 1081-1086, 2013-01-09

  American Chemical Society

Keywords

• Quantum Chemistry
• Diffusion Monte Carlo
• Density-Functional Theory
• Dispersion

Details

• CRID: 1050564288434369536
• NII Article ID: 120006723466
• ISSN: 15499618
• Web Site: http://hdl.handle.net/10119/16058
• Text Lang: en
• Article Type: journal article
• Data Source:
  • IRDB
  • CiNii Articles