3 years ago

BAGEL: Brilliantly Advanced General Electronic-structure Library


BAGEL: Brilliantly Advanced General Electronic-structure Library
Toru Shiozaki
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. For further resources related to this article, please visit the WIREs website. Brilliantly Advanced General Electronic-structure Library

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/wcms.1331

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