QChemSoftware Courses

EA-TDDFT for Calculating X-ray Absorption Spectra

Explore EA-TDDFT for accurate X-ray absorption spectra calculations. Learn its applications in liquid-phase systems, glycerol aerosols, and Fe(CO)5 photodissociation, revealing insights into electronic and nuclear structure interplay.

• YouTube
• 1 hour
• Self-Paced
• Free Video

Introduction to Q-Cloud - Quantum Chemistry Calculations on AWS

Learn how to configure and deploy Q-Cloud for quantum chemistry calculations on AWS, covering installation, architecture overview, and cluster setup procedures.

• YouTube
• 12 minutes
• Self-Paced
• Free Video

Nonadiabatic Transitions in Renewable Energy Catalysis and Molecular Dynamics

Explore nonadiabatic transitions in renewable energy catalysis using ab initio electronic structure theory and symmetric quasi-classical Meyer-Miller models.

• YouTube
• 59 minutes
• Self-Paced
• Free Video

Nuclear-Electronic Orbital Ab Initio Wavefunction Methods in Q-Chem

Explore advanced NEO methods in Q-Chem for incorporating nuclear quantum effects like zero-point energy and hydrogen tunneling into electronic structure calculations.

• YouTube
• 59 minutes
• Self-Paced
• Free Video

Recent Coupled Cluster Developments in Q-Chem

Explore recent coupled cluster developments in Q-Chem, including EOM-CCSDT variants and CCSDt method for accurate electron correlation in challenging molecular systems.

• YouTube
• 49 minutes
• Self-Paced
• Free Video

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

Master Q-Chem software through hands-on sessions covering DFT, geometry optimization, spectroscopy, solvent models, and coupled cluster methods for computational chemistry applications.

• YouTube
• 4 hours 50 minutes
• Self-Paced
• Free Video

Constrained CASSCF and Tight-Binding Calculations in Q-Chem

Explore constrained CASSCF methods for studying electron transfer in open quantum systems and learn tight-binding approximations for large-scale quantum chemistry calculations.

• YouTube
• 57 minutes
• Self-Paced
• Free Video

XCIS-CVS - Core-Level Spectroscopy in Q-Chem

Explore XCIS-CVS implementation in Q-Chem for modeling core-to-valence transitions and X-ray absorption spectroscopy in open-shell systems and transition-metal complexes.

• YouTube
• 49 minutes
• Self-Paced
• Free Video

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
• Self-Paced
• 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
• Self-Paced
• 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
• Self-Paced
• 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
• Self-Paced
• 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
• Self-Paced
• 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
• Self-Paced
• 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
• Self-Paced
• Free Video