Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 122; no. 28; pp. 5962 - 5969
• Main Authors: Howard, J. Coleman, Sowndarya S. V, Shree, Ansari, Imaad M, Mach, Taylor J, Baranowska-Łączkowska, Angelika, Crawford, T. Daniel
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 19.07.2018

The effectiveness of the optical rotation prediction (ORP) basis set for computing specific rotations at the coupled cluster (CC) level has been evaluated for a test set of 14 chiral compounds. For this purpose, the ORP basis set has been developed for the second-row atoms present in the investigate...