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