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

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. © 2018 Wiley Periodicals, Inc.

SUBMITTER: Hayami M

PROVIDER: S-EPMC6667904 | biostudies-other | 2018 Oct

REPOSITORIES: biostudies-other

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

Hayami Masao M Seino Junji J Nakajima Yuya Y Nakano Masahiko M Ikabata Yasuhiro Y Yoshikawa Takeshi T Oyama Takuro T Hiraga Kenta K Hirata So S Nakai Hiromi H

Journal of computational chemistry 20180920 27

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, ...[more]

PMID: 30238477

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