Minnesota MN15 functional (and the others) – new challenge

As an attention seeker, I want to have more and more views for my blog. And you know what, the number of views of the MN15 posts (or DFT in general) is way higher than the other WFT posts. So today, I write (again) on MN15 and the other modern functionals. Of course, I will… Continue reading Minnesota MN15 functional (and the others) – new challenge


Adopting a new baby – v2RDM-CASSCF

In the previous post, I plan to use some "novel" multireference methods that can treat huge active spaces (up to 50 active orbitals). I now decide to adopt the first baby:  the variational two-electron reduced-density-matrix (2-RDM)-driven complete active space self consistent field (v2RDM-CASSCF). Why? Because Fun fact: in the paper, DePrince wrote “the chemistry community has… Continue reading Adopting a new baby – v2RDM-CASSCF

Multireference methods – a review (part 1)

Over the years, developing or benchmarking DFT functionals has been a hot topic, for example D. Truhlar paper on M06 has reached over 9000 citations, or this paper of D. Jacquemin on (just!) TD-DFT benchmark of organic molecules receives more than 500 citations. This leads to a zoo of DFT functionals, and it's growing wild like weed.… Continue reading Multireference methods – a review (part 1)