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Reducing the expense of electronic structure calculations for larger molecules : optimized auxiliary basis sets, and system-specifically reparametrized semiempirical methods

机译：减少大分子电子结构计算的费用：优化的辅助基础集和系统特定的重新参数化半经验方法

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Palangsuntikul Rungtiva;
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年度 2005
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1. Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core-Valence Basis Sets [J] . J. Grant Hill, Kirk A. Peterson Journal of chemical theory and computation: JCTC . 2012,第2期

机译：含第11（Cu，Ag，Au）和12（Zn，Cd，Hg）元素的分子的显式关联耦合簇计算：价和核心价基础集的优化辅助基础集
2. Molecule-Optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules [J] . Gergely Gidofalvi, David A. Mazziotti The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第2期

机译：加速原子和分子电子结构的分子优化基集和哈密顿量
3. Molecule-Optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules [J] . Gergely Gidofalvi, David A. Mazziotti The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第2期

机译：加速原子和分子电子结构的分子优化基集和哈密顿量
4. Electronic structure and atomic configuration of extended defects in metals by first-principles and semiempirical tb-lmto methods [C] . M. Sob, I. Turek, V. Vitek, Symposium on tight-binding approach to computational materials science . 1998

机译：通过第一原理和半血流TB-LMTO方法的金属延长缺陷的电子结构和原子配置
5. Application of semiempirical electronic structure methods to studies of structures and dynamics of molecular clusters and condensed phase systems. [D] . Yu, Ning. 2003

机译：半经验电子结构方法在研究分子簇和凝聚相系统的结构和动力学中的应用。
6. Chemical Theory and Computation Special Feature: Auxiliary basis expansions for large-scale electronic structure calculations [O] . Yousung Jung, Alex Sodt, Peter M. W. Gill, 2005

机译：化学理论与计算特殊功能：大规模电子结构计算的辅助基础扩展
7. Molecule-optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules [O] . Gidofalvi, Gergely, Mazziotti, David A. 2014

机译：分子优化基组和加速度的哈密顿量原子与分子的电子结构计算

Reducing the expense of electronic structure calculations for larger molecules : optimized auxiliary basis sets, and system-specifically reparametrized semiempirical methods

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