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.1331This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
