Crystal field module for the general relativistic atomic structure package

Published: 07-01-2021| Version 1 | DOI: 10.17632/fksxwwjbx6.1
G. Gaigalas,
D. Kato


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.