libecpint : C++ ECP integral library¶
libecpint is an open-source library for the calculation of integrals over effective core potentials (ECPs) in quantum chemistry software. It was written predominantly by Robert A. Shaw (@robertshaw383), with some assistance from J. Grant Hill (@Dr_GHill). It is currently used in at least three major quantum chemistry packages: Psi4 (@PSI_code), Serenity (@QCSerenity), and entos (@EntosAI).
- Library API