Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | AMER CHEMICAL SOC | Published : 2015
It is shown that the latest Minnesota density functionals (SOGGA11, M11-L, N12, MN12-L, SOGGA11-X, M11, N12-SX, and MN12-SX) do not properly describe London-dispersion interactions. Grimme's DFT-D3 correction can solve this problem partially; however, double-counting of medium-range electron correlation can occur. For the related M06-L functional, the alternative VV10 van der Waals kernel is tested, but it experiences similar double-counting. Most functionals give unphysical dissociation curves for the argon dimer, an indication for method-inherent problems, and further investigation is recommended. These results are further evidence that the London-dispersion problem in density functional t..View full abstract
Related Projects (1)
Awarded by Discovery Early Career Researcher Award
This work was funded by the Australian Research Council with a Discovery Early Career Researcher Award to L.G. (project number DE140100550). L.G. also acknowledges generous allocation of computing time from the National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme (project fk5).