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

Masao Hayami, Junji Seino, Yuya Nakajima, Masahiko Nakano, Yasuhiro Ikabata, Takeshi Yoshikawa, Takuro Oyama, Kenta Hiraga, So Hirata, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

10 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2333-2344
ページ数12
ジャーナルJournal of Computational Chemistry
39
27
DOI
出版ステータスPublished - 2018 10 15

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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