Libint

Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory.

More Information

For more information visit the Libint website.

Available Versions

These versions of Libint are available on the BEAR systems (BlueBEAR and BEAR Cloud VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Version	BEAR Apps Version
2.7.2-GCC-12.3.0-lmax-6-cp2k	2023a
2.7.2-GCC-11.3.0-lmax-6-cp2k	2022a
2.6.0-iompi-2021a-lmax-6-cp2k	2021a
2.6.0-iccifort-2020.4.304-lmax-6-cp2k	2020b
2.6.0-GCC-11.2.0-lmax-6-cp2k	2021b
2.6.0-GCC-10.3.0-lmax-6-cp2k	2021a
2.6.0-GCC-10.2.0-lmax-6-cp2k	2020b