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 options:
- The complete workshop (Days 1-3).
- Linux & HPC (Day 1 only).
- Linux & HPC, Molecular Calculations (Days 1-2).
- Linux & HPC, Materials Calculations (Day 1 & 3).
Those who attend Day 3 and have access to a Vasp license are welcome to register for the optional session at 3PM on June 7 which covers the conversion from Quantum Espresso to Vasp.
Registration links are coming soon.
Schedule
| Day | Time | Topic |
|---|---|---|
| June 5, 2023 | 10AM - Noon | Introduction to Basic Linux commands and practice |
| Noon - 1PM | Lunch Break | |
| 1PM - 2PM | Introduction to HPC | |
| 2PM - 4PM | Linux and SLURM practice | |
| June 6, 2023 | 10AM - 11AM | Introduction to Quantum Chemistry |
| 11AM - Noon | Creating Gaussian input files and practice | |
| Noon - 1PM | Lunch Break | |
| 1PM - 2PM | Running Gaussian jobs using HPC and practice | |
| 2PM - 4PM | Calculating chemistry properties and data analysis | |
| June 7, 2023 | 10AM - 11AM | Introduction to Quantum Mechanics for Materials |
| 11AM - Noon | Periodic calculations and choices | |
| Noon - 1PM | Lunch Break | |
| 1PM - 3PM | Running Quantum ESPRESSO jobs and reading results | |
| 3PM - 4PM | Converting Quantum ESPRESSO to Vasp (This sessions is optional, and requires access to a Vasp license through your research group.) |