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The Department of Chemistry in collaboration with Lehigh University Research Computing is pleased to announce the 3rd Annual Lehigh Quantum Chemistry Workshop on June 5-7, 2023. 

This workshop will cover the basics of how to solve molecular and materials chemistry problems using density functional theory. Attendees will gain experience preparing input files (using GaussView or VESTA), running common DFT codes (Gaussian and Quantum ESPRESSO) on a supercomputer (Sol) using scripting and a SLURM scheduler, as well as analyzing the results of common calculations.

The To register, click here to review all of the scheduling options, or click one of the following registration options are offered:

1. The The complete workshop (Days 1-3) with an optional session June 7 3-4PM session for those with access to a  VASP license.
2. Linux & HPC (Day 1 only).
3. Linux & HPC, Molecular Calculations (Days 1-2).
4. Linux & HPC, Materials Calculations (Day 1 & 3)with an , see optional session June 7 3-4PM session for those with access to a  VASP licenseVasp session below).

Those who attend Day 3 and have access to a VASP license are welcome to register for the optional session which covers the conversion from Quantum ESPRESSP to VASP .Registration links are coming soon. (click here to register separately for this session in addition to any option above which includes Day 3).

Any questions about the sessions or topics covered please contact Lisa Fredin lafredin at lehigh.edu

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