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.