libACE is a source generator and validation toolkit for analytic Gaussian
integral kernels. It generates selected C++ feature libraries and can assemble a
combined user-facing distribution with a stable C/C++ ABI.

Accompanying coordinate expansion (ACE) is a computational method in quantum chemistry designed for the rapid evaluation of electron repulsion integrals (ERIs) over Gaussian-type orbitals. Developed by K. Ishida and later extended by Masao Hayami, Junji Seino, and Hiromi Nakai, the method utilizes solid harmonic gradients and recurrence relations to minimize floating-point operation (FLOP) counts.

THIS implementation is unrelated to the main authors and is 'just' using the ACE algorithm for providing fast and efficient Gaussian integral kernels. It features a similar interface as the LibInt2 package by E. Valeev.

Project Activity

See All Activity >

License

GNU General Public License version 3.0 (GPLv3)

Follow libACE

libACE Web Site

Other Useful Business Software
MongoDB Atlas runs apps anywhere Icon
MongoDB Atlas runs apps anywhere

Deploy in 115+ regions with the modern database for every enterprise.

MongoDB Atlas gives you the freedom to build and run modern applications anywhere—across AWS, Azure, and Google Cloud. With global availability in over 115 regions, Atlas lets you deploy close to your users, meet compliance needs, and scale with confidence across any geography.
Start Free
Rate This Project
Login To Rate This Project

User Reviews

Be the first to post a review of libACE!

Additional Project Details

Operating Systems

Linux

Programming Language

C++, Python

Registered

2026-07-26