Spin-Component-Scaled Double-Hybrid Density Functionals with Nonlocal van der Waals Correlations for Noncovalent Interactions.

Abstract

Nonlocal (NL) van der Waals correlation has been incorporated into the spin-component and spin-opposite scaled double-hybrid density functionals (DHDFs) for noncovalent interactions. The short-range attenuation parameters for the tested DHDFs with the NL correlations are optimized by minimizing the mean absolute deviations (MADs) against the S66 database. And consequently, the obtained DHDFs with the NL correlations are denoted as PWPB95-NL, DSD-BLYP-NL, DSD-PBEP86-NL, and DOD-PBEP86-NL. These four DHDFs with the NL correlations are further assessed with the S22B, NCCE31, and ADIM6 databases. On the basis of our benchmark computations, the cooperation of the NL correlation and the spin-component and spin-opposite scaled DHDFs is successful for noncovalent interactions. However, the performances of the four aforementioned DHDFs with the NL correlations on the charge transfer interactions are less than satisfactory.