libint ☆
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Description:
Library for computing electron repulsion integrals efficiently
Type: Formula  |  Latest Version: 2.11.2@1  |  Tracked Since: Oct 10, 2025
Links: Homepage  |  formulae.brew.sh
Category: Other
Tags: quantum-chemistry scientific-computing c-plus-plus library physics
Install: brew install libint
About:
Libint is a high-performance library designed for the evaluation of electron repulsion integrals (ERIs) and their derivatives, which are fundamental in quantum chemistry calculations. It employs advanced algorithms to compute these integrals efficiently, making it a critical component for ab initio molecular modeling and electronic structure theory.
Key Features:
  • Highly optimized integral evaluation
  • Support for Gaussian basis functions
  • Computation of derivatives for geometry optimizations
  • C++ library with Fortran bindings
Use Cases:
  • Developing quantum chemistry software packages
  • Performing ab initio molecular dynamics simulations
  • Electronic structure calculations (HF, DFT, MP2, etc.)
Alternatives:
  • Libcint – Open-source alternative with a focus on C interface and broader basis set support.
Version History
Detected Version Rev Change Commit
Jan 26, 2026 7:24pm 1 REVISION_ONLY 33fce611
Oct 10, 2025 4:27pm 0 VERSION_BUMP 4bb45cf4
Oct 4, 2025 4:37pm 0 VERSION_BUMP fd54443c
Sep 11, 2025 11:04am 0 VERSION_BUMP 58e9041a
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