Mikael Scott, Gabriel L. S. Rodrigues, Xin Li, and Mickael G. Delcey (2024)
Highlighted by Jan Jensen
As I've said before, one of the big problems in quantum chemistry is that we still can't routinely predict the reactivity of TM-containing compounds with the same degree of accuracy as we can for organic molecules. This paper might offer a solution by combining CASSCF with DFT in a variational way.
While such a combination has been done before, that implementation basically compute the DFT energy based on the CASSCF density. If you haven't heard of this approach, it's probably because it didn't work very well.
This paper presents a variational implementation, where you minimise the energy if a CASSCF wavefunction subject to an exchange-correlation density functional, an the results are significantly better - in some cases approaching chemical accuracy! This is pretty impressive given that they used off-the-shelf GGA functionals (BLYP and PBE) so further improvements in accuracy with bespoke functionals is quite likely.
Oh, and one of the applications presented in the paper is multiconfigurational calculation on an entire metallo-protein!
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