Journal
CHEMICAL PHYSICS
Volume 349, Issue 1-3, Pages 234-243Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2008.02.029
Keywords
electronic circular dichroism; coupled cluster; density-functional theory; Coulomb-attenuated functionals
Ask authors/readers for more resources
We explore different parametrizations of the Coulomb-attenuated method B3LYP functional (CAM-B3LYP) for the calculation of circular dichroism spectra. In order to assess the performance of the different parametrizations, the calculated results are compared with high-level coupled-cluster calculations at the CC2 and CCSD levels of theory. We demonstrate that it is not possible to directly obtain good results both for the excitation energies and the rotational strengths simultaneously for any of the parametrizations of the CAMB3LYP functional that we have tested. However, using the lowest excited state as a reference instead of the ground state-that is, shifting uniformly all excitation energies-leads to one parametrization which performs better than the others and thus can be recommended for studies of circular dichroism using the CAM-B3LYP functional. (c) 2008 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available