Honestly, I don't like studying magnetic systems, e.g. single molecule magnet, and I don't know why I end up testing my three favorite functionals with this toy model H-He-H. You may laugh at this system but there has been at least 6 papers (six!, including one from Gustavo E. Scuseria) used this system as a model… Continue reading Minnesota MN15 functional (and the others) – magnetic coupling constant – a benchmark study
One of the main "feature" of Kohn-Sham DFT (KS-DFT) is the approximation of the exact exchange-correlation functional, leading to a zoo of functionals with many flaws. One such flaw is the self-interaction error (SIE), i.e. an electron can interact with itself! Reducing SIE is one of the goal when "designing" a new modern functional (by… Continue reading Minnesota MN15 functional (and the others) – SIE!
It's sunny today, so I decided to perform just a small test (and spend the rest of my day staying outside) again with MN15, SCAN0, and ωB97M-V. The molecule is small, Fe(CO)4, inspired from the work of Harvey et al. (here and here). In these works, the authors studied the singlet-triplet gap ΔE = E(LS)… Continue reading Minnesota MN15 functional (and the others) – part 3
Thanks to the author of Erkale: The bug with SCAN0 is fixed. My calculation with Erkale is now faster. I should have included the computational details with Erkale: e.g. DFTGrid(75,302), or default Cholesky decomposition for the two-electron integrals (produce an error of ~1 kcal/mol). So here, this is a small update of my previous post (remember I… Continue reading Minnesota MN15 functional (and the others) – an update
Let's try to answer a question. How faster a calculation can be by exploiting molecular symmetry? Suppose we want to do a CCSD(T) calculation of benzene C6H6. The symmetry point group is D6h but for correlated methods, we can only employ at most D2h (the highest Abelian group). Then, how will the calculation be slower… Continue reading Symmetry, or not symmetry, that is the question