Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons.

摘要: The implementation, optimization, and performance of various DFT-D schemes have been tested on models for polar−π interactions between arenes spaced at van der Waals distances a series functionalized corannulene derivatives complexes. For involving semiempirical correction, optimized parameters are proposed several basis sets. Performance the different strategies is compared, where functionals include some most recently proposed, B97D, B2PLYP, BMK, M06−2X functionals, together with other well-known functionals. Semiempircally corrected dispersion hold promise as useful affordable methods studies large polynuclear aromatic molecules metal surfaces.