MolSOC: A spin–orbit coupling code

Abstract A description of the theoretical background, the numerical algorithm and the input/output files structures of the computer program MolSOC is presented. This code provides an efficient tool for the spin–orbit (SO) coupling treatment in many-electron systems by a non-iterative method implementation. Preliminary versions of the MolSOC program have been already tested and successfully applied in the framework of density functional theory (DFT). SO calculations can be performed either employing a ... Title of program: MolSOC v0.1 Catalogue Id: AERK_v1_0 Nature of problem An accurate description of the electronic structure of heavy many electron systems requires, very often, the inclusion of the spin-orbit coupling contributions. Versions of this program held in the CPC repository in Mendeley Data AERK_v1_0; MolSOC v0.1; 10.1016/j.cpc.2013.10.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)