Source Code

Version 3

pCI is a high-precision relativistic atomic structure software package written in Fortran and designed for use on modern HPC systems. The calculations are based on the configuration interaction method, and extendable to utilize second-order perturbation theory or the all-order method to attain even higher accuracy.

Journal Paper: PDF Link
GitHub: https://github.com/ud-pci/pCI
Documentation: https://pci.readthedocs.io/en/latest/