Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

Abstract

The PBE-QIDH and SOS1-PBE-QIDH double-hybrid density functionals are merged with a pair of dispersion corrections, namely the pairwise additive D3(BJ) and the non-local correlation functional VV10, leading to the corresponding dispersion-corrected models. The parameters adjusting each of the dispersion corrections to the functionals are obtained by fitting to well-established energy datasets (e.g. S130) used as benchmark, giving rise to functionals spanning covalent and noncovalent binding forces. The application of the models to challenging systems out of the training set, like those comprising the L7 database of large supramolecular complexes, or the S66x8 dataset of stretched and elongated intermolecular distances, reveals the high accuracy of the coupling.

Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases

“…Contrarily to what can be expected from an error compensation between the (overbinding) PT2 and the (underbinding) DFT contributions, weak dispersion interactions are yet not very accurately reproduced by DHs [6][7][8][9] An effective way to overcome this problem is to add an empirical correction based on pairwise classical potential 10,11 . This simple and chemically sound approach meets a large success since in such a way interaction energies of non-covalently bonded or of weakly interacting systems can be reproduced with minimal computational extra cost and high accuracy 12 .…”

Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons

“…In some cases, all these functionals have been paired with the D3 and/or D3(BJ) dispersion potentials, with the appropriate parametrization. 28,[52][53][54] All DFT calculations have been performed with the Gaussian 16 program. 55…”

Dual‐hybrid direct random phase approximation and second‐order screened exchange with nonlocal van der Waals correlations for noncovalent interactions

“…In addition, the long-range parameter C was fixed as 0.0093, [60,62] which had been used for doublehybrid density functionals (DHDFs). [34,63,65,76] As suggested by Najibi and Goerigk, [78] the VV10NL correlation energy functional was added as an additive correction non-self-consistently.…”

“…The VV10NL correlation energy functional was widely used with different kinds of density functionals, and the density functionals including this nonlocal correlation energy functional showed very good performances on noncovalent interactions. [34,[61][62][63][64][65][66][67][68][69][70][71][72][73][74][75][76][77][78][79] With respect to the advantages of the dRPA75 method and the VV10NL correlation energy functional, the VV10NL correlation energy functional has been incorporated into the dRPA75 method as an additive correction [78] in this work. The obtained method is dubbed as dRPA75-NL, and the corresponding exchange-correlation energy is given by…”