Q-Chem Workshop - Introduction to Computational Chemistry Methods and Software

Explore computational chemistry through this comprehensive workshop series covering Q-Chem software fundamentals and advanced quantum chemical methods. Begin with introductory sessions on Q-Chem software and IQmol visualization tools, then delve into density functional theory (DFT) principles and geometry optimization techniques. Learn energy decomposition analysis methods and discover how to calculate molecular properties and spectra using DFT and time-dependent DFT (TDDFT). Practice DFT calculations through hands-on exercises and master solvent modeling approaches for realistic chemical environments. Advance to coupled cluster methods for excited state calculations and spectroscopy modeling, including equation-of-motion coupled cluster (CCEOM) theory with practical exercises and results analysis. Conclude by exploring the latest features and capabilities introduced in Q-Chem version 6, gaining comprehensive knowledge of modern quantum chemistry computational tools and methodologies.