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.

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License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Operating Systems

Linux

Programming Language

C++, Python

Registered

2026-07-26