TY - JOUR
T1 - RAQET
T2 - Large-scale two-component relativistic quantum chemistry program package
AU - Hayami, Masao
AU - Seino, Junji
AU - Nakajima, Yuya
AU - Nakano, Masahiko
AU - Ikabata, Yasuhiro
AU - Yoshikawa, Takeshi
AU - Oyama, Takuro
AU - Hiraga, Kenta
AU - Hirata, So
AU - Nakai, Hiromi
N1 - 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:
© 2018 Wiley Periodicals, Inc.
PY - 2018/10/15
Y1 - 2018/10/15
N2 - 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.
AB - 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.
KW - generalized Hartree–Fock
KW - heavy element
KW - relativistic quantum chemistry
KW - spin-dependent effect
KW - spin-free effect
KW - two-component relativistic framework
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U2 - 10.1002/jcc.25364
DO - 10.1002/jcc.25364
M3 - Article
C2 - 30238477
AN - SCOPUS:85053561610
SN - 0192-8651
VL - 39
SP - 2333
EP - 2344
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 27
ER -