Hayami Masao, Seino Junji, Nakajima Yuya, Nakano Masahiko, Ikabata Yasuhiro, Yoshikawa Takeshi, Oyama Takuro, Hiraga Kenta, Hirata So, Nakai Hiromi
Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, 169-8555, Japan.
Waseda Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, 169-8555, Japan.
J Comput Chem. 2018 Oct 15;39(27):2333-2344. doi: 10.1002/jcc.25364. Epub 2018 Sep 20.
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. © 2018 Wiley Periodicals, Inc.
相对论与量子电子理论（RAQET）程序是一个新的软件包，专为大规模双分量相对论量子化学（QC）计算而设计。该软件包包括几种高效的方案和算法，用于在精确的相对论形式体系中对包含重元素的大分子进行计算。这些计算可以根据双分量相对论哈密顿量、波函数理论、密度泛函理论、核心势方案以及电子排斥积分的评估来进行。此外，一些在非相对论QC计算中经常使用的技术也已针对相对论计算进行了定制。本文通过几个计算示例介绍了RAQET的简要理论和功能。© 2018威利期刊公司。
