Crystal field module for the general relativistic atomic structure package

The latest version of the grasp2018 package [Froese Fischer et al. (2019)], based on the multiconfigurational Dirac-Hartree-Fock method, is extended to account for effects of crystal fields in complex systems. Instead of using the simplified treatment of the crystal field effects based on the Stevens' operator-equivalent method the program uses the fully ab-initio method in which the external ions are treated as point charges at fixed positions. In addition, examples of how to use the CF_Hamiltonian program are given in source directory grasp2018/src/appl/CF_Hamiltonian/Sample_Runs. (c) 2020 Published by Elsevier B.V.

Automated summary

The latest version of the grasp2018 package extends the multiconfigurational Dirac-Hartree-Fock method to account for crystal field effects in complex systems. Instead of using simplified treatments, this program uses a fully ab-initio method to handle crystal field effects, with examples provided in the source directory for CF_Hamiltonian program usage.