Members of the CEST group published a recent paper introducing a novel method to calculate CD spectra in the open source GPAW code. The publication shows that the implemented approach is more efficient than the commonly used linear-response method and can easily calculate CD spectra of nanoscale systems, such as hybrid silver clusters composed of over 1000 atoms.
source https://phys.org/news/2021-04-pave-circular-dichroism-spectra-efficiently.html
