Correlation Consistent Gaussian Basis Sets for H, B鈥揘e with Dirac鈥揊ock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations

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• 作者：Jiawei Xu ; Michael J. Deible ; Kirk A. Peterson ; Kenneth D. Jordan
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：May 14, 2013
• 年：2013
• 卷：9
• 期：5
• 页码：2170-2178
• 全文大小：343K
• 年卷期：v.9,no.5(May 14, 2013)
• ISSN：1549-9626

文摘

In this paper, we introduce correlation consistent Gaussian-type orbital basis sets for the H and B鈥揘e atoms for use with the CASINO Dirac鈥揊ock AREP pseudopotentials. These basis sets are tested in coupled cluster calculations on H₂, B₂, C₂, N₂, O₂, and F₂ as well as in quantum Monte Carlo calculations on the water monomer and dimer and the water鈥揵enzene complex, where they are found to give low variances in variational Monte Carlo calculations and to lead to reduced time step errors and improved convergence in diffusion Monte Carlo calculations compared to the use of nonoptimized basis sets. The use of basis sets with a large number of contracted s and p primitives is found to be especially important for the convergence of the energy in the diffusion Monte Carlo calculations.