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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 2025 edition of the Virtual Winter School on Computational Chemistry is proudly sponsored by the School of Chemistry at the University of Edinburgh.

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