Conical Intersections in Solution with Polarizable Embedding: Integral-Exact Direct Reaction Field

• Published in: Journal of chemical theory and computation Vol. 18; no. 11; pp. 6826 - 6839
• Main Authors: Liu, Xiao, Humeniuk, Alexander, Glover, William J.
• Format: Journal Article
• Language: English
• Published: Washington American Chemical Society 08.11.2022
• Subjects: Charge transfer; Complex systems; Dipole interactions; Eigenvectors; Electron states; Electronic structure; Electrons; Embedding; Intersections; Operators (mathematics); Quantum mechanics; Spectroscopy and Excited States; Subsystems; Wave functions; Xenon

A common strategy to exploring the properties and reactivity of complex systems is to use quantum mechanics/molecular mechanics (QM/MM) embedding, wherein a QM region is defined and treated with electronic structure theory, and the remainder of the system is treated with a force field. Important to...