Kim Taewon David, Pujal Leila, Richer Michelle, van Zyl Maximilian, Martínez-González Marco, Tehrani Alireza, Chuiko Valerii, Sánchez-Díaz Gabriela, Sanchez Wesley, Adams William, Huang Xiaomin, Kelly Braden D, Vöhringer-Martinez Esteban, Verstraelen Toon, Heidar-Zadeh Farnaz, Ayers Paul W
Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada.
Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L-3N6, Canada.
J Chem Phys. 2024 Jul 28;161(4). doi: 10.1063/5.0216776.
GBasis is a free and open-source Python library for molecular property computations based on Gaussian basis functions in quantum chemistry. Specifically, GBasis allows one to evaluate functions expanded in Gaussian basis functions (including molecular orbitals, electron density, and reduced density matrices) and to compute functionals of Gaussian basis functions (overlap integrals, one-electron integrals, and two-electron integrals). Unique features of GBasis include supporting evaluation and analytical integration of arbitrary-order derivatives of the density (matrices), computation of a broad range of (screened) Coulomb interactions, and evaluation of overlap integrals of arbitrary numbers of Gaussians in arbitrarily high dimensions. For circumstances where the flexibility of GBasis is less important than high performance, a seamless Python interface to the Libcint C package is provided. GBasis is designed to be easy to use, maintain, and extend following many standards of sustainable software development, including code-quality assurance through continuous integration protocols, extensive testing, comprehensive documentation, up-to-date package management, and continuous delivery. This article marks the official release of the GBasis library, outlining its features, examples, and development.
GBasis是一个免费的开源Python库，用于基于量子化学中的高斯基函数进行分子性质计算。具体而言，GBasis允许用户评估以高斯基函数展开的函数（包括分子轨道、电子密度和约化密度矩阵），并计算高斯基函数的泛函（重叠积分、单电子积分和双电子积分）。GBasis的独特功能包括支持密度（矩阵）任意阶导数的评估和解析积分、计算广泛的（屏蔽）库仑相互作用，以及评估任意高维中任意数量高斯函数的重叠积分。对于GBasis的灵活性不如高性能重要的情况，提供了与Libcint C包的无缝Python接口。GBasis旨在易于使用、维护和扩展，遵循许多可持续软件开发标准，包括通过持续集成协议进行代码质量保证、广泛测试、全面文档、最新的包管理和持续交付。本文标志着GBasis库的正式发布，概述了其功能、示例和开发情况。
