Virtual Winter School on Computational Chemistry
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
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APPROXIMATE DURATION
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TOPIC
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PRESENTER
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17:00-17:45 CET
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Introduction to Q-Chem
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Shirin Faraji |
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17:45-18:30 CET
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Introduction to IQmol
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Shannon Houck |
| 18:30-18:45 CET | Break | - |
| 18:45-19:45 CET | Density Functional Theory Overview | Martin Head-Gordon |
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19:45-20:30 CET
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Geometry Optimization in Q-Chem |
Peter McLaughlin
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| 20:30-21:15 CET | Refreshment Break | |
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21:15-21:45 CET
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Energy Decomposition Analysis | Yuezhi Mao |
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21:45-22:30 CET
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Spectral Analysis Techniques using DFT and TDDFT | Martin Head-Gordon |
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22:30-22:45 CET
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Break |
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22:45-23:15 CET
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Solvent Models | John Herbert |
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23:15-00:15 CET
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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 |
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01:00-01:45 CET
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Q&A Session
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Q-Chem Team
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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
Is there any certificate provided who complete the workshop?
The parts of the workshop will be recorded and available after on this page after the event is over...
it could be great to have the workshop available for future need. Please, if you could consider it, I will really appreciate it :)