Probing molecular chirality of ground and electronically excited states in the UV–vis and X-ray regimes: An EOM-CCSD study
We present several strategies for computing electronic circular dichroism (CD) spectra across different frequency ranges at the equation-of-motion coupled-cluster singles and doubles level of theory. CD spectra of both ground and electronic excited states are discussed. For selected cases, the approach is compared with coupled-cluster linear response results as well as time-dependent density functional theory. The extension of the theory to include the effect of spin–orbit coupling is presented and illustrated by calculations of X-ray CD spectra at the L edge. Related ResearchCore-level states and related spectroscopies Interface between electronic structure, spectroscopy, and dynamics |
Funding is provided by:
 National Science Foundation |  U.S. Department of Energy |  U.S. Army Research Laboratory |  USC Dornsife College of Letters, Arts, and Sciences |
Contact info
SSC-409, University of Southern California
Los Angeles, CA 90089-0482
Phone: 213-740-4929 (Prof. Krylov), 213-740-0893 (Lab)
Webmaster:
Beautiful shell pictures by The Space Shell Art Gallery