Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

被引：18

作者：

Nakajima, Yuya ^{[1
]}

Seino, Junji ^{[1
]}

Nakai, Hiromi ^{[1
,2
,3
,4
]}

机构：

[1] Waseda Univ, Dept Chem & Biochem, Sch Adv Sci & Engn, Tokyo 1698555, Japan

[2] Waseda Univ, Res Inst Sci & Engn, Tokyo 1698555, Japan

[3] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan

[4] Kyoto Univ, Elements Strategy Initiat Catalysts & Batteries E, Kyoto 6158520, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 139卷 / 24期

基金：

日本科学技术振兴机构; 日本学术振兴会;

关键词：

CORRELATING BASIS-SETS; TRANSITION-METAL ATOMS; MODEL CORE POTENTIALS; MAIN-GROUP ELEMENTS; CONTRACTED POLARIZATION FUNCTIONS; ELECTRONIC-STRUCTURE CALCULATIONS; NORMALIZED ELIMINATION; REGULAR APPROXIMATION; RELATIVISTIC THEORY; LINEAR-RESPONSE;

D O I：

10.1063/1.4850638

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this study, the analytical energy gradient for the spin-free infinite-order Douglas-Kroll-Hess (IODKH) method at the levels of the Hartree-Fock (HF), density functional theory (DFT), and second-order Moller-Plesset perturbation theory (MP2) is developed. Furthermore, adopting the local unitary transformation (LUT) scheme for the IODKH method improves the efficiency in computation of the analytical energy gradient. Numerical assessments of the present gradient method are performed at the HF, DFT, and MP2 levels for the IODKH with and without the LUT scheme. The accuracies are examined for diatomic molecules such as hydrogen halides, halogen dimers, coinage metal (Cu, Ag, and Au) halides, and coinage metal dimers, and 20 metal complexes, including the fourth-sixth row transition metals. In addition, the efficiencies are investigated for one-, two-, and three-dimensional silver clusters. The numerical results confirm the accuracy and efficiency of the present method. (C) 2013 AIP Publishing LLC.

引用

页数：13

共 86 条

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