SIMPRE: Installation and User Manual

TL;DR

SIMPRE 1.1 is a Fortran77 software tool for calculating crystal field parameters, energy levels, and magnetic properties of rare earth ions, aiding research in single-molecule magnetism.

Contribution

This manual details the installation and usage of SIMPRE 1.1, an updated program implementing effective electrostatic models for rare earth ions based on point charges.

Findings

Successfully applied to mononuclear systems with magnetic behavior

Facilitates determination of point charge parameters for new systems

Aligns with prevailing crystal field conventions

Abstract

This is the installation and used manual of SIMPRE 1.1, a fortran77 code that can implement different effective electrostatic models based on point charges around a rare earth ion. The program calculates the full set of crystal field parameters, Stark energy levels and spin wave functions, as well as magnetic properties. The package has already been successfully applied to several mononuclear systems with single-molecule magnetic behavior. The determination of effective point charge parameters in these studies facilitates its application to new systems. SIMPRE was presented in DOI:10.1002/jcc.23341, and SIMPRE 1.1, an updated version that follows the prevailing Crystal Field conventions was presented in DOI:10.1002/jcc.23699.