Introduction to Computational Chemistry Programs

Computational chemistry programs have been used extensively in many areas of chemistry, biochemistry, physics and materials science. This short course will provide an overview of computational chemistry. Focus will be on many computational chemistry programs installed on High Performance Computing Group (HPC) managed systems at Penn State. Attendees are expected to learn about the capabilities of these programs and hopefully find them useful in their research. These programs use methods including ab initio quantum chemistry methods, density functional theory (DFT) methods, semi-empirical quantum chemistry method, molecular mechanics methods, methods for systems with periodic boundary condition, molecular dynamics and Monte Carlo simulation and Hybrid quantum mechanics/molecular mechanics methods.

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