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

3 Citations (Scopus)

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
JournalJournal of Computational Chemistry
DOIs
Publication statusAccepted/In press - 2018 Jan 1

Fingerprint

Quantum electronics
Quantum Chemistry
Quantum chemistry
Electronics
Hamiltonians
Wave functions
Density Functional
Software Package
Software packages
Density functional theory
Molecules
Electron
Electrons
Evaluation

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

RAQET : Large-Scale Two-Component Relativistic Quantum Chemistry Program Package. / Hayami, Masao; Seino, Junji; Nakajima, Yuya; Nakano, Masahiko; Ikabata, Yasuhiro; Yoshikawa, Takeshi; Oyama, Takuro; Hiraga, Kenta; Hirata, So; Nakai, Hiromi.

In: Journal of Computational Chemistry, 01.01.2018.

Research output: Contribution to journalArticle

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