<i>Ab Initio</i> Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

Excited-state rotatory strengths are reported for the first time at a correlated ab initio level, here with algebraic diagrammatic construction scheme of polarization propagator up to third order. To demonstrate capabilities this computational approach, gas phase S1 electronic circular dichroism spectra bicyclic ketones (1R)-camphor, (1R)-norcamphor, and (1R)-fenchone have been calculated ADC(3) level theory. Furthermore, solution excited-state energetically lowest conformer R-(+)-1,1?-bi(2-naphthol) computed inclusion polarizable continuum model ADC(2)