Performance of the Diffusion Quantum Monte Carlo Method with a Single-Slater-Jastrow Trial Wavefunction Using Natural Orbitals and Density Functional Theory Orbitals on Atomization Energies of the Gaussian-2 Set

被引：0

作者：

Wang, Ting ^{[1
]}

Zhou, Xiaojun ^{[1
]}

Wang, Fan ^{[1
]}

机构：

[1] Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University, Chengdu,610065, China

来源：

Journal of Physical Chemistry A | 2019年

关键词：

801.4 Physical Chemistry - 802.3 Chemical Operations - 922.1 Probability Theory - 922.2 Mathematical Statistics - 931.3 Atomic and Molecular Physics - 931.4 Quantum Theory; Quantum Mechanics;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Molecules

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