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

中文翻译：

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BAGEL：极为先进的通用电子结构库

我代表开发团队回顾了本文中出色的通用电子结构库（BAGEL）程序包的功能。BAGEL是新开发的用于量子化学电子结构计算的完整程序包，已根据GNU通用公共许可证发行，开发人员做出了许多贡献。独特的功能包括分析性的CASPT2核能梯度和导数耦合，基于狄拉克方程的相对论多参考波函数以及新颖的电子结构理论的实现。使用线程和MPI进程可以有效地并行化所有程序。我们还将讨论代码生成器SMITH3，该代码生成器已用于实现BAGEL中的某些程序。电线计算科学2018，8：e1331。doi：10.1002 / wcms.1331