Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark

A formulation of range-separated
random phase approximation (RPA)
based on our efficient ω-CDGD-RI-RPA [J. Chem. Theory
Comput. 2018, 14, 2505] method
and a large scale benchmark study are presented. By application to
the GMTKN55 data set, we obtain a comprehensive picture of the performance
of range-separated RPA in general main group thermochemistry, kinetics,
and noncovalent interactions. The results show that range-separated
RPA performs stably over the broad range of molecular chemistry included
in the GMTKN55 set. It improves significantly over semilocal DFT but
it is still less accurate than modern dispersion corrected double-hybrid
functionals. Furthermore, range-separated RPA shows a faster basis
set convergence compared to standard full-range RPA making it a promising
applicable approach with only one empirical parameter.