Double-Hybrid
Density Functionals Free of Dispersion
and Counterpoise Corrections for Non-Covalent Interactions
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Abstract
We have optimized two double-hybrid
density functionals (DHDFs)
within the frameworks of B2PLYP and mPW2-PLYP against the S22B database.
These two functionals are denoted as B2NC-PLYP and mPW2NC-PLYP, where
“NC” represents noncovalent interaction. The DHDFs of
B2NC-PLYP and mPW2NC-PLYP are optimized free of dispersion and counterpoise
corrections with triple-ζ quality basis sets. Combined with
the aug-cc-pVTZ basis set, these two functionals are further assessed
with the S66 database. According to our computations, both the B2NC-PLYP
and mPW2NC-PLYP functionals seem to be competent for investigating
noncovalent interactions. Note that the triple-ζ quality basis
sets with adequate polarization and diffuse functions should be employed
for practical applications. However, different exchange and correlation
functionals may be selected and/or modified to reduce the amount of
the Fock-exchange in the future