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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 discuss using GaussView and Gaussian16 to run various molecular calculations on the Sol Cluster.If you wish to learn the basics of Linux and high-performance computing (HPC), you are welcome to sign up for the first day without attending subsequent sessions. We offer the following registration optionswill 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 following registration options are offered:

1. 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 optional session June 7 3-4PM session for those with access to a  VASP license.

Those who attend Day 3 and have access to a Vasp VASP license are welcome to register for  the the optional session at 3PM on June 7 which covers the conversion from Quantum Espresso ESPRESSP to VaspVASP.

Registration links are coming soon. 

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

Schedule