<aside> 🚨 Using software without the proper license for research-related activities is strictly forbidden! If you need something, just ask!
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A commercial modeling and simulation software designed for materials science and chemistry with an outstanding graphic user interface
A computer program for atomic scale materials modeling, e.g. electronic structure calculations (DFT) and quantum-mechanical molecular dynamics (ab initio MD), from first principles
If you plan to use VASP for your research, please let Prof. Shi know. He will need to add you to the license first for legal purpose.
Run your first VASP calculation on CCR following our tutorials:
Gaussian 16 is a widely used computational chemistry software package designed for electronic structure calculations. The software is particularly useful for studying chemical reactions (transition state), spectroscopic properties, and molecular energetics in both ground and excited states. UB obtains a campus-wide license.
A popular Monte Carlo simulation package designed for simulating gas adsorption and transport in porous materials. This is a CPU version of the software. It is available on GPU Workstation and can be installed on CCR as well.