Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

Expressions for the calculation of rotatory strengths using algebraic diagrammatic construction (ADC) scheme polarization propagator in both length and velocity gauges have been implemented. This enables simulation electronic circular dichroism (ECD) spectra at ADC level up to third order perturbation theory. The ADC(n) methods produce comparable accuracy those obtained with coupled cluster corresponding approximation levels, as evaluated methyloxirane, methylthiirane, dimethyloxirane, dimethylthiirane, hydrogen peroxide, dihydrogen disulfide. ECD (1R)-camphor, (1R)-norcamphor, (1R)-fenchone computed ADC(3) theory are shown agree very favorably experimental gas phase spectra, demonstrating usefulness chiro-optical properties organic molecules. ADC(2) combination polarizable continuum model is successfully reproduce spectrum L-epinephrine enantiomer water, further applicability this approach.