RAQET: Large-scale two-component relativistic quantum chemistry program package

被引：19

作者：

Hayami, Masao ^{[1
]}

Seino, Junji ^{[2
,3
]}

Nakajima, Yuya ^{[1
]}

Nakano, Masahiko ^{[1
]}

Ikabata, Yasuhiro ^{[2
]}

Yoshikawa, Takeshi ^{[1
]}

Oyama, Takuro ^{[1
]}

Hiraga, Kenta ^{[1
]}

Hirata, So ^{[4
,5
]}

Nakai, Hiromi ^{[1
,2
,4
,6
]}

机构：

[1] Waseda Univ, Sch Adv Sci & Engn, Dept Chem & Biochem, Shinjuku Ku, 3-4-1 Okubo, Tokyo 1698555, Japan

[2] Waseda Univ, Waseda Res Inst Sci & Engn, Shinjuku Ku, 3-4-1 Okubo, Tokyo 1698555, Japan

[3] Japan Sci & Technol Agcy, PRESTO, 4-18-81 Honcho, Kawaguchi, Saitama 3320012, Japan

[4] Japan Sci & Technol Agcy, CREST, Chiyoda Ku, 7 Gobancho, Tokyo 1020076, Japan

[5] Univ Illinois, Dept Chem, 600 South Mathews Ave, Urbana, IL 61801 USA

[6] Kyoto Univ, ESICB, Nishikyo Ku, Kyoto 6158520, Japan

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2018年 / 39卷 / 27期

基金：

日本学术振兴会;

关键词：

relativistic quantum chemistry; spin-free effect; spin-dependent effect; generalized Hartree-Fock; heavy element; two-component relativistic framework; GENERALIZED GRADIENT APPROXIMATION; CONSISTENT PERTURBATION-THEORY; DENSITY-FUNCTIONAL THEORY; COUPLED-CLUSTER METHODS; CORE POTENTIAL SCHEME; DOUGLAS-KROLL; CONFIGURATION-INTERACTION; EXPECTATION VALUES; PICTURE-CHANGE; THERMOCHEMICAL KINETICS;

D O I：

10.1002/jcc.25364

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The Relativistic And Quantum Electronic Theory (RAQET) program is a new software package, which is designed for large-scale two-component relativistic quantum chemical (QC) calculations. The package includes several efficient schemes and algorithms for calculations involving large molecules which contain heavy elements in accurate relativistic formalisms. These calculations can be carried out in terms of the two-component relativistic Hamiltonian, wavefunction theory, density functional theory, core potential scheme, and evaluation of electron repulsion integrals. Furthermore, several techniques, which have frequently been used in non-relativistic QC calculations, have been customized for relativistic calculations. This article introduces the brief theories and capabilities of RAQET with several calculation examples. (c) 2018 Wiley Periodicals, Inc.

引用

页码：2333 / 2344

页数：12

共 173 条

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