What is the accuracy of geometries calculated by PCM?

23 March 2018 1 2K Report

What is the accuracy of water-cation geometry (e.g., interatomic distances) in bulk liquid water when calculated in the polarizable continuum model (e.g., IEF-PCM) for an ion-water cluster embedded in the continuum?

Refs will be appreciated.

Ramprasad Misra

I am not an expert in this field. However, this article may be relevant to your query.

https://www.chemistryworld.com/news/errors-in-continuum-solvent-models-unravelled-at-last/3009171.article

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