Generally hybrid functions in the DFT modelling description electron-electron and electron-nuclei well. Do they can also describe the strongly corrected electrons systems, e.g. 3d transition metal oxides and van der Waals interactions between molecules ?
Hybrid functionals can be successfully used for investigating both transition metal oxides and systems displaying vdW interactions. In both cases, which are chemically very different to each other, the choice of the basis sets is a very delicate step. My advice is to use large BS including diffuse functions and - as far as vdW interactions are regarded - to include dispersion corrections to the functionals. In this context, a typical approach is that of including Grimme’s dispersion corrections in a DFT-D2/3 theoretical framework. In Gaussian this is achieved by either using specific functionals including such corrections (for example PW6B96D3) or the standalone keyword “EmpiricalDispersion” that allows specifying a dispersion scheme with various functionals. I hope this helps.
Dear Massimiliano,
Thank you very much for your kindness and sharing the knowledge. Indeed, in quantum chemistry approaches, large BS is the key for reliable results. Thus, the hybrid functionals should be the same for the Hartree-Fock part.
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