Ab Initio Excited-State Electronic
Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic
Construction Scheme for the Polarization Propagator
posted on 2021-05-25, 06:13authored byMikael Scott, Dirk R. Rehn, Patrick Norman, Andreas Dreuw
Excited-state rotatory
strengths are reported for the first time
at a correlated ab initio level, here with the algebraic
diagrammatic construction scheme of the polarization propagator up
to the third order. To demonstrate the capabilities of this computational
approach, the gas phase S1 electronic circular dichroism
spectra of the bicyclic ketones (1R)-camphor, (1R)-norcamphor, and (1R)-fenchone have been
calculated at the ADC(3) level of theory. Furthermore, the solution
excited-state spectra of the energetically lowest conformer of R-(+)-1,1′-bi(2-naphthol) have been computed with
inclusion of a polarizable continuum model at the ADC(2) level of
theory.