BAGEL: Brilliantly Advanced General Electronic-structure Library

Toru Shiozaki*

*Corresponding author for this work

Research output: Contribution to journalArticle

43 Scopus citations

Abstract

On behalf of the development team, I review the capabilities of the Brilliantly Advanced General Electronic-structure Library (BAGEL) program package in this article. BAGEL is a newly developed full-fledged program package for electronic-structure computation in quantum chemistry, which is released under the GNU General Public License with many contributions from the developers. The unique features include analytical CASPT2 nuclear energy gradients and derivative couplings, relativistic multireference wave functions based on the Dirac equation, and implementations of novel electronic structure theories. All of the programs are efficiently parallelized using both threads and MPI processes. We also discuss the code generator SMITH3, which has been used to implement some of the programs in BAGEL. The developers’ contributions are listed at the end of the main text. WIREs Comput Mol Sci 2018, 8:e1331. doi: 10.1002/wcms.1331. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods.

Original languageEnglish (US)
Article numbere1331
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume8
Issue number1
DOIs
StatePublished - Jan 1 2018

ASJC Scopus subject areas

  • Biochemistry
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Mathematics
  • Materials Chemistry

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