Dispersion corrections to density functionals for water aromatic interactions

2004/02/04 by Urs Zimmerli, Michele Parrinello, Petros Koumoutsakos · 4 citations
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Advanced Physical and Chemical Molecular Interactions #Density functional theory #Dispersion (optics) #Mixing (physics) #Range (aeronautics) #Benzene #Coupled cluster #Computational chemistry #Hybrid functional #Molecular physics #Physics #Statistical physics #Materials science #Chemistry #Molecule #Quantum mechanics

paper · doi:10.1063/1.1637034

openalex publication_date 2004/02/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/26

Abstract

We investigate recently published methods for extending density functional theory to the description of long-range dispersive interactions. In all schemes an empirical correction consisting of a C6r(-6) term is introduced that is damped at short range. The coefficient C6 is calculated either from average molecular or atomic polarizabilities. We calculate geometry-dependent interaction energy profiles for the water benzene cluster and compare the results with second-order Møller-Plesset calculations. Our results indicate that the use of the B3LYP functional in combination with an appropriate mixing rule and damping function is recommended for the interaction of water with aromatics.

Citations

• Generalized Gradient Approximation Made Simple
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• van der Waals Volumes and Radii
• TRANSITIONPATHSAMPLING: Throwing Ropes Over Rough Mountain Passes, in the Dark
• Density-functional thermochemistry. III. The role of exact exchange
• Electronic structure of solids

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