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.
Overview
Syllabus
Introduction
Energy decomposition analysis
Eda Method
Eda 2nd Generation
Applications
Diabatic EDM
Output
Taught by
QChemSoftware
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