On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals

摘要

Range separated hybrid functionals whose range-separation parameter gamma has been nonempirically tuned to a particular molecule have been shown to yield frontier orbital energies and other properties in very good agreement with experiments. However, many cases, such as organic optoelectronic devices, require the description of molecules embedded in an environment. This can be done by combining the gamma-tuning procedure with polarizable continuum models in general and the very versatile conductor-like screening model in particular. There are at least two different ways of performing this combination. The partially vertical gamma-tuning employs equilibrium solvation throughout. The strictly vertical gamma-tuning, on the other hand, employs nonequilibrium solvation to obtain ionization energies. In this article, we compare ground-state and excited-state properties of several different molecules relevant to organic optoelectronics that were obtained using both of the two different tuning procedures. While there are significant differences in the ground-state properties, we see virtually no difference in the excited state properties. Given these results, we conclude that both tuning procedures have to be used in conjunction for the correct description of both ground stateand excited state properties. Published under license by AP Publishing.