Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange

J Chem Theory Comput. 2018 Nov 13;14(11):5608-5616. doi: 10.1021/acs.jctc.8b00436. Epub 2018 Oct 26.

Abstract

This work presents a variationally fitted long-range exact exchange algorithm that can be used for the computation of range-separated hybrid density functionals in the linear combination of Gaussian type orbital (LCGTO) approximation. The obtained LCGTO energy and gradient expressions are free of four-center integrals and employ modified three-center integral recurrence relations to obtain optimal computational performance. The accuracy and performance of selected range-separated hybrid functionals with variational fitted long-range exact exchange are analyzed and discussed. A parallel implementation is presented and benchmarked.