Energy Decomposition Analysis Techniques and Applications - Session 5

Explore energy decomposition analysis (EDA) techniques in this 22-minute workshop session led by Prof. Yuezhi Mao from the University of San Diego. Delve into both theoretical aspects and practical applications of EDA within the Q-Chem software package. Learn about the introduction to EDA, various EDA methods including second-generation approaches, and their applications. Examine diabatic EDM and interpret EDA output. Access the accompanying lab exercise for hands-on practice. This session, part of the Q-Chem Workshop in the 2023 Virtual Winter School in Computational Chemistry, provides valuable insights for computational chemists and researchers interested in molecular interactions and bonding analysis.