Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis.

ABSTRACT: The London dispersion interactions between systems undergoing bond breaking, twisting, or compression are not well studied due to the scarcity and the high computational cost of methods being able to describe both the dynamic correlation and the multireference character of the system. Recently developed methods based on the Generalized Valence Bond wave function, such as EERPA-GVB and SAPT(GVB) (SAPT = symmetry-adapted perturbation theory), allow one to accurately compute and analyze noncovalent interactions between multireference systems. Here, we augment this analysis by introducing a local indicator for dispersion interactions inspired by Mata and Wuttke's Dispersion Interaction Density [ J. Comput. Chem. 2017, 38, 15-23] applied on top of an EERPA-GVB computation. Using a few mo

SUBMITTER: Kowalski PH 

PROVIDER: S-EPMC8883464 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature