The performance of the local response dispersion (LRD) method has been assessed for open-shell systems. The LRD method provided reasonable dispersion coefficients and atomic polarizabilities. In open-shell van der Waals complexes, the LRD method was found to improve interaction energies and geometries. Furthermore, the LRD method combined with the long-range corrected exchange functional reproduced the magnetic coupling constants as well as interaction energies of radical dimers. We conclude that this combination has a potential for application to magnetic materials based on organic radicals.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)