@article{d46970a5e1854859aa1279bf025272ee,
title = "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.",
keywords = "generalized Hartree–Fock, heavy element, relativistic quantum chemistry, spin-dependent effect, spin-free effect, two-component relativistic framework",
author = "Masao Hayami and Junji Seino and Yuya Nakajima and Masahiko Nakano and Yasuhiro Ikabata and Takeshi Yoshikawa and Takuro Oyama and Kenta Hiraga and So Hirata and Hiromi Nakai",
note = "Funding Information: Some of these calculations were performed at the Research Center for Computational Science (RCCS), the Okazaki Research Facilities, and the National Institutes of Natural Sciences (NINS). M. H. is grateful to the Japan Society for the Promotion of Science (JSPS) for providing a research fellow. We acknowledge Dr. Ishimura for providing parts of libraries and advising on the designation of the RAQET program. We are also grateful to X-ability Co. Ltd. for developing the GUI module of RAQET. Funding Information: Grant sponsor: The Ministry of Education, Culture, Sports, Science and Technology (MEXT) program called the “Elements Strategy Initiative to Form Core Research Center” (since 2012); Grant sponsor: Core Research for Evolutional Science and Technology (CREST) program called the “Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory” of Japan Science and Technology Agency (JST); Grant sponsor: Precursory Research for Embryonic Science and Technology (PRESTO) program of JST; Grant number: JP17940169 Publisher Copyright: {\textcopyright} 2018 Wiley Periodicals, Inc.",
year = "2018",
month = oct,
day = "15",
doi = "10.1002/jcc.25364",
language = "English (US)",
volume = "39",
pages = "2333--2344",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley & Sons, Ltd.",
number = "27",
}