van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

13 May 2020, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (


van der Waals
electrostatic potential
intermolecular interaction


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.