libecpint ☆

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Description:
Library for the efficient evaluation of integrals over effective core potentials

Type: Formula | Tracked Since: Dec 28, 2025

Links: Homepage | formulae.brew.sh

Category: Other

Tags: chemistry quantum-chemistry c-plus-plus library scientific-computing

Install: brew install libecpint

About:
Libecpint is a C++ library designed for the efficient calculation of integrals involving effective core potentials (ECPs). It provides a robust and optimized solution for quantum chemistry software, handling complex integral evaluations that are essential for high-accuracy simulations of heavy elements.

Key Features:

Efficient evaluation of 1- and 2-center ECP integrals
C++11 implementation for performance and modern code practices
Designed for integration into existing quantum chemistry packages
Supports Gaussian-type orbitals (GTOs)

Use Cases:

Integrating into quantum chemistry software for ECP calculations
Performing high-accuracy simulations of molecules containing heavy atoms
Research in computational chemistry requiring effective core potentials

Alternatives:

Libint – A more comprehensive library for all types of quantum chemistry integrals, but Libecpint is specialized and potentially more lightweight for ECP-specific tasks.

Version History

Detected	Version	Rev	Change	Commit
Sep 11, 2025 7:34am		1	VERSION_BUMP	35e4035e
Sep 11, 2024 6:25am		0	VERSION_BUMP	2ca62577