RAQET: Large‐scale two‐component relativistic quantum chemistry program package

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 co...

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Detalhes bibliográficos
Publicado no:J Comput Chem
Main Authors: Hayami, Masao, Seino, Junji, Nakajima, Yuya, Nakano, Masahiko, Ikabata, Yasuhiro, Yoshikawa, Takeshi, Oyama, Takuro, Hiraga, Kenta, Hirata, So, Nakai, Hiromi
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2018
Assuntos:
Software News and Updates
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6667904/
https://ncbi.nlm.nih.gov/pubmed/30238477
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25364
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