j2suscep - WatsonGroupTCD/J2suscep GitHub Wiki

J2suscep

This package can be used to calculate the exchange coupling constants between paramagnetic centres and their influence on the temperature dependence of magnetic susceptibility for a given system.

This package contains two standalone codes written in FORTRAN 2008 – ej_calc and suscep. The ej_calc 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.

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