GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions

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...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-07, Vol.161 (4)
Main Authors: 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.
Format: Article
Language:English
Subjects:
Basis functions
Electron density
Functionals
Integrals
Libraries
Molecular orbitals
Molecular properties
Performance evaluation
Python
Quality assurance
Quantum chemistry
Software development
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Description
Summary: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.
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0216776