期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 2, 页码 1081-1086出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct301065f
关键词
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资金
- Ministry of Education, Culture, Sports, Science, and Technology (KAKENHI-MEXT/Japan) [22104011, 23104714]
- Tokuyama Science Foundation
- Grants-in-Aid for Scientific Research [25600156] Funding Source: KAKEN
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 quantum chemistry methods, including Hartree-Fock (HF) theory, second-order Moller-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.
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