QChemSoftware Courses

PBC Development in Q-Chem - 2024 Wormit Award

Explore advancements in Q-Chem's PBC package for periodic systems, including hybrid DFT speedup and MPI parallelization. Learn about current functionality and future development directions.

• YouTube
• 1 hour 2 minutes
• On-Demand
• Free Video

Multiscale Free Energy Simulations of Biochemical Reactions Using QMHub - Webinar 72

Explore QMHub for efficient QM/MM simulations in biochemical reactions, combining enhanced sampling and machine learning for accurate modeling of biomolecular systems.

• YouTube
• 58 minutes
• On-Demand
• Free Video

Introduction to IQmol - 2024 Virtual Winter School in Computational Chemistry - Session 1

Crash course on IQmol: build molecules, submit calculations, analyze results. Includes overview and hands-on lab exercise for Q-Chem's graphical interface.

• YouTube
• 23 minutes
• On-Demand
• Free Video

Energy Decomposition Analysis Techniques in Q-Chem - Session 3

Explore energy decomposition analysis techniques in Q-Chem, including the new force decomposition analysis method, with Yuezhi Mao from UC San Diego.

• YouTube
• 25 minutes
• On-Demand
• Free Video

Q-Chem: An Engine for Innovation - 2024 Virtual Winter School in Computational Chemistry

Explore recent developments and new features in Q-Chem code with Martin Head-Gordon from UC Berkeley, highlighting advancements in computational chemistry software.

• YouTube
• 36 minutes
• On-Demand
• Free Video

Computational Spectroscopy Techniques in Q-Chem - Session 2

Explore computational spectroscopy techniques in Q-Chem, covering vibrational, vibronic, and electronic spectroscopies for UV/Vis and X-ray domains. Includes lab exercise for hands-on learning.

• YouTube
• 33 minutes
• On-Demand
• Free Video

Development of Nuclear-Electronic Orbital Methods in Q-Chem 6

Explore advanced nuclear-electronic orbital methods in Q-Chem 6, including NEO-PCM and NEO-QM/MM approaches, for capturing nuclear quantum effects in chemical and biological applications.

• YouTube
• 1 hour
• On-Demand
• Free Video

Calculating NMR Shielding with GIAO - Q-Chem Webinar 70

Explore numerical finite difference approach for NMR shielding calculations using gauge-including atomic orbitals. Learn theory, implementation, and results with κ-MP2 and MP2.X methods in Q-Chem software.

• YouTube
• 43 minutes
• On-Demand
• Free Video

OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking - 2023 Besley Award

Advances in OO-DFT for modeling core-level excitations, focusing on SGM method and spin contamination. Applications to transient X-ray absorption spectroscopy, including Jahn-Teller distortion and symmetry breaking in molecular cations.

• YouTube
• 1 hour
• On-Demand
• Free Video

Coupled Cluster Methods for Excited States to Model Spectroscopy - 2023 VWSCC Session 09

Explore excited state equation of motion coupled cluster methods for modeling spectroscopy with Prof. Anna Krylov. Learn advanced techniques for computational chemistry applications.

• YouTube
• 27 minutes
• On-Demand
• Free Video

Introduction to Q-Chem Software Package - Session 1

Explore Q-Chem software: features, community, and applications in computational chemistry. Learn about ground state methods, excited states, and molecular dynamics simulations.

• YouTube
• 31 minutes
• On-Demand
• Free Video

Energy Decomposition Analysis Techniques and Applications - Session 5

Explore energy decomposition analysis techniques, covering theory and applications in Q-Chem software, with Prof. Yuezhi Mao from the University of San Diego.

• YouTube
• 22 minutes
• On-Demand
• Free Video

Density Functional Theory Overview - 2023 Virtual Winter School in Computational Chemistry

Explore density functional theory methods with Prof. Martin Head-Gordon, covering key concepts, functional design, and performance analysis in computational chemistry.

• YouTube
• 1 hour 3 minutes
• On-Demand
• Free Video

New Features in Q-Chem 6 - 2023 Virtual Winter School in Computational Chemistry

Explore the latest advancements in computational chemistry software with insights on Q-Chem 6.0 and upcoming features in version 6.1, enhancing your research capabilities.

• YouTube
• 30 minutes
• On-Demand
• Free Video

Introduction to IQmol: Building Molecules and Analyzing Results - Session 2

Crash course on IQmol: build molecules, submit calculations, analyze results. Hands-on tutorial for Q-Chem's graphical interface, with practical exercises and installation guidance.

• YouTube
• 27 minutes
• On-Demand
• Free Video