Simulating ECD Spectra Using the ADC Schemes of the Polarization Propagator

The algebraic diagrammatic construction (ADC) scheme for the polarization propagator provides a family of many-body Green’s function methods for excited states.

Electronic circular dichroism (ECD) spectroscopy is a widely used technique to study chiral molecules.

ADC provides size-consistent, Hermitian, compact and accurate correlation methods for calculating ECD spectra. The accuracies of ADC methods are comparable to those of coupled cluster methods.

With Q-Chem, one can run ADC calculations truncated at different orders of perturbation to simulate the ECD spectra of molecules in gas or solution phases (PCM model).

Molecular ECD spectroscopy can be simulated for ground or excited states, in order to study time-resolved pump-probe experiments or chiral chemical reaction paths.

All calculations can be done in velocity gauge and thus are origin-independent.