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Q-Chem workshop

Webinars 2023

06-10 February 2023

Q-Chem

17:00 CET 09-Feb-2023

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Getting ready for the Q-Chem workshop

Please install iqmol and run a test job to ensure everything works prior to the Q-Chem workshop.
Course materials will be uploaded to google drive
For any assistance troubleshooting:

Detailed schedule for the Q-Chem workshop


APPROXIMATE DURATION	TOPIC	PRESENTER
17:00-17:45 CET	Introduction to Q-Chem	Shirin Faraji
17:45-18:30 CET	Introduction to IQmol	Shannon Houck
18:30-18:45 CET	Break	-
18:45-19:45 CET	Density Functional Theory Overview	Martin Head-Gordon
19:45-20:30 CET	Geometry Optimization in Q-Chem	Peter McLaughlin
20:30-21:15 CET	Refreshment Break
21:15-21:45 CET	Energy Decomposition Analysis	Yuezhi Mao
21:45-22:30 CET	Spectral Analysis Techniques using DFT and TDDFT	Martin Head-Gordon
22:30-22:45 CET	Break	-
22:45-23:15 CET	Solvent Models	John Herbert
23:15-00:15 CET	Coupled-Cluster Methods for Excited States to Model Spectroscopy in UV/Vis & X-Ray Regimes	Anna Krylov
00:15-0030 CET	Break	-
00:30-01:00 CET	New Features in Q-Chem 6	Q-Chem Team
01:00-01:45 CET	Q&A Session	Q-Chem Team

Introduction to Q-Chem - Shirin Faraji

Introduction to IQmol - Shannon Houck

Density Functional Theory Overview - Martin Head-Gordon

Geometry Optimization in Q-Chem - Peter McLaughlin

Geometry Energy Decomposition Analysis - Yuezhi Mao

Spectral Analysis Techniques using DFT and TDDFT - Martin Head-Gordon

Exercises 1

Solvent Models - John Herbert

Coupled-Cluster Methods for Excited States to Model Spectroscopy in UVVis and X-Ray Regimes - Anna Krylov

Exercises 2

Exercises 3

New Features in Q-Chem 6 - Q-Chem Team

Financial Support

The Cooper Union for the Advancement of Science and Art is pleased to provide support for the 2024 VWSCC through a generous donation from Alan Fortier.

We thank Leibniz Institute for Catalysis (LIKAT) and CECAM for their support.

The Cooper Union

LIKAT