Workshop details
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3-Day Workshop on DFT Using Gaussian & GaussView
About the Workshop
This workshop introduces participants to theoretical chemistry concepts and practical skills for performing DFT calculations. The focus is on analyzing frontier molecular orbitals (HOMO-LUMO) and electrostatic potential surfaces for interpreting chemical reactivity and molecular interactions.
Who Can Join
Students, chemists, material scientists, and drug design researchers with interest in quantum chemistry and molecular modeling.
Prerequisites
Basic understanding of molecular orbitals, quantum chemistry, and structure drawing tools.
Day 1: Introduction to DFT and Gaussian Setup
- Overview of quantum chemistry and DFT
- Gaussian theory: basis sets, functionals, optimization
- Introduction to GaussView interface
- Theory behind HOMO and LUMO in reactivity and stability
- Interpreting molecular orbital energies and gaps
- Visualization of molecular orbitals
- Concept of ESP and its significance in drug design and docking
- Generating MEP (molecular electrostatic potential) surfaces
- Comparison with molecular polarity and reactivity sites