New venues in electron density analysis.
Journal:
Physical chemistry chemical physics : PCCP
Published Date:
Sep 21, 2022
Abstract
We provide a comprehensive overview of the chemical information from electron density: not only how to extract information, but also how to obtain and how to assess the quality of the electron density itself. After introducing several indexes derived from electron density, which allow bonding to be revealed, we focus on the various potential sources of electron density, and also explain the error trends they show so that a judicious choice of methods and limitations are clearly laid on the table. Computational, experimental-computational combinations, and machine learning efforts are covered in this work.