crystal field splitting
Posted: Thu Jan 24, 2013 2:05 pm
Dear All,
I want to calculate crystal field diagram for some transition metal centered octahedra. Is it possible to calculate crystal-field splitting energies from VASP ? How Can I calculate these sets of energies of some element forming octahedra or some square planar geometry with some ligand ions (like oxygen) ?
Regards,
swarnakamal
I want to calculate crystal field diagram for some transition metal centered octahedra. Is it possible to calculate crystal-field splitting energies from VASP ? How Can I calculate these sets of energies of some element forming octahedra or some square planar geometry with some ligand ions (like oxygen) ?
Regards,
swarnakamal