J2suscep -

J2suscep

This package contains two standalone codes written in FORTRAN 2008 – ejcalc and suscep. The ejcalc code uses the spin densities obtained from DFT calculations and determines the isotropic exchange coupling between paramagnetic centres. The suscep code calculates the temperature dependence of magnetic susceptibility using the coupling constants.

This is the first release version related to the publication in the Journal of Open Source Software.

Scientific Software - Peer-reviewed - Fortran
Published by watsong over 4 years ago