title: Range-Separated Exchange Functionals with Slater-Type Functions.
abstract: An implementation of range-separated density functionals utilizing the Yukawa potential and Slater-type functions is described. The density-functional part of the range-separated regime is straightforward. The exact exchange part makes use of established methods for evaluating exchange integrals over Slater-type functions but still requires new one- and two-center integrals. Equations for the one-center integrals are derived. The two-center integrals are evaluated through a combination of new equations and techniques taken from procedures for evaluating two-center Coulomb integrals over Slater-type functions. In a first application, the performance of range-separated functionals in the prediction of transition metal thermochemistry is evaluated using a database of average ligand removal energies. The range-separated functionals perform better than a GGA parent and similarly to commonly used hybrid and meta-hybrid functionals. The results were relatively insensitive to the chosen value of the attenuation parameter.
authors.affiliation: Department of Chemistry, University of Calgary, University Drive 2500, Calgary, AB T2N-1N4, Canada.
authors.forename: Michael
authors.initials: M
authors.lastname: Seth
authors.affiliation: Department of Chemistry, University of Calgary, University Drive 2500, Calgary, AB T2N-1N4, Canada.
authors.forename: Tom
authors.initials: T
authors.lastname: Ziegler