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

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish (US)
Pages (from-to)2333-2344
Number of pages12
JournalJournal of Computational Chemistry
Volume39
Issue number27
DOIs
StatePublished - Oct 15 2018

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Keywords

  • generalized Hartree–Fock
  • heavy element
  • relativistic quantum chemistry
  • spin-dependent effect
  • spin-free effect
  • two-component relativistic framework

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Hayami, M., Seino, J., Nakajima, Y., Nakano, M., Ikabata, Y., Yoshikawa, T., Oyama, T., Hiraga, K., Hirata, S., & Nakai, H. (2018). RAQET: Large-scale two-component relativistic quantum chemistry program package. Journal of Computational Chemistry, 39(27), 2333-2344. https://doi.org/10.1002/jcc.25364