Journal article

Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions

Lars Goerigk

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | AMER CHEMICAL SOC | Published : 2015

Abstract

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..

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University of Melbourne Researchers