Embedding beyond electrostatics: The role of wave function confinement

Lina J. Nåbo, Jógvan Magnus Haugaard Olsen, Nanna Holmgaard List, Lukasz M. Solanko, Daniel Wüstner, Jacob Kongsted

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We study excited states of cholesterol in solution and show that, in this specific case, solute wave-function confinement is the main effect of the solvent. This is rationalized on the basis of the polarizable density embedding scheme, which in addition to polarizable embedding includes non-electrostatic repulsion that effectively confines the solute wave function to its cavity. We illustrate how the inclusion of non-electrostatic repulsion results in a successful identification of the intense π → π∗ transition, which was not possible using an embedding method that only includes electrostatics. This underlines the importance of non-electrostatic repulsion in quantum-mechanical embedding-based methods.

Original languageEnglish
Article number104102
JournalThe Journal of Chemical Physics
Number of pages7
Publication statusPublished - 14. Sep 2016

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