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RAQET: Large‐scale two‐component relativistic quantum chemistry program package
Author(s) -
Hayami Masao,
Seino Junji,
Nakajima Yuya,
Nakano Masahiko,
Ikabata Yasuhiro,
Yoshikawa Takeshi,
Oyama Takuro,
Hiraga Kenta,
Hirata So,
Nakai Hiromi
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25364
Subject(s) - wave function , relativistic quantum chemistry , rotation formalisms in three dimensions , hamiltonian (control theory) , component (thermodynamics) , quantum chemistry , quantum , physics , electronic structure , computer science , computational science , statistical physics , theoretical physics , quantum mechanics , molecule , mathematics , mathematical optimization , supramolecular chemistry , geometry
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 The Authors Journal of Computational Chemistry Published by Wiley Periodicals, Inc.