Obtaining VCD from ab initio

MD
VCD Spectrum can be calculated by Fourier Transforming the time cross-correlation function of
electric dipole moment and the magnetic dipole moments :

in which the magnetic dipole moment m(t) could be obtained by solving the following differential
equation :

in which j(t) is the electric current density which could be obtained from volumetric trajectory data
related to electron density (ρ) as follows :
Comparing results obtained