Year: 2017
Type: article
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
DOI: 10.1002/wcms.1331
Author: Toru Shiozaki
Institution: Northwestern University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Awards: G222768804, CAREER: Theories for Magnetic Properties of Lanthanide and Actinide Complexes, G3291802250, G5648016710, G5986892838, G6467186920, G6671297155, G6786513272, G7202982840, ELECTRONIC STRUCTURE THEORIES OF SINGLET FISSION AND MULTIPLE EXCITON GENERATION, Collaborative Research: SI2-SSI: Software Framework for Electronic Structure of Molecules and Solids
OpenAlex ID: W2735018448