CalculatingMCDSpectra

A possibility to calculate magnetic circular dichroism spectra was implemented similar to Wu et al. J. Magn. Magn. Mater. 132 (1994) p. 103-127. The input is provided by a file mcd_inp that contains a lower and upper energy bound in hartree units. Transitions from all core-states within these bounds to the valence electrons are taken into account. If you set flags to generate DOS output, three files MCD_SPEC.[+,-,0] are generated containing columnwise the MCD-spectra for all involved atoms for circular polarized light [+,-] and linear polarization [0].