VeloxChem: quantum chemistry from laptop to HPC
GROMACS Umbrella Sampling
Electronic structure calculations
difficulty:
advanced
maturity:
stable
Overview
This lesson is for researchers and students already familiar with quantum chemistry that want to learn how to:
- Perform quantum chemical simulations of ground- and excited-state properties on large systems and with efficient use of HPC resources.
- Use an interactive, computationally-oriented approach to teaching quantum chemistry.
Learn More
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