Vibrational and electronic circular dichroism calculations with Jaguar

Art D. Bochevarov, Research Leader

Circular dichroism spectroscopy has the ability to distinguish chiral molecules, and, in conjunction with theoretical calculation, can assign absolute configurations to the experimentally measured samples. Vibrational circular dichroism (VCD) calculations have been available as a Jaguar workflow for a long time. These calculations, sensitive to conformational effects, have a built-in conformational search for accurate predictions. Recently, Jaguar acquired the ability to do electronic circular dichroism (ECD) calculations. The presentation will review the existing capabilities of Jaguar with regards to VCD and ECD and show examples of applications of these computational techniques.