Density Functional Theory (DFT)

Course Overview:

This online course provides a practical introduction to Density Functional Theory (DFT) and its applications in computational chemistry. Participants will learn the fundamentals of DFT, includingbasis sets, geometry optimization, frequency calculations, electronic properties, and molecular energy analysis. The course also provides hands-on training in Gaussian and GaussView, enabling learners to perform and interpret DFT calculations for molecular structures and research applications.

Learning Outcomes:

At the end of this course, participants will be able to:

• Understand the fundamental principles and concepts of Density Functional Theory (DFT).
• Select appropriate DFT functionals and basis sets for different molecular systems.
• Prepare and optimize molecular structures using Gaussian and GaussView.
• Perform geometry optimization and frequency calculations.
• Analyze molecular energies, electronic properties, and optimized structures.
• Interpret key computational results for research applications.
• Apply DFT calculations to investigate molecular structure, stability, and reactivity.
• Develop practical skills for incorporating DFT calculations into computational chemistry research.

Please note: At the end of the course, you will receive an E-certificate. For more details, please visit the Policies section.

We provide tailored versions of our courses to cater to the specific needs of organisations. The pricing for customised courses may differ from that of our open-enrollment courses. For more details on pricing and customised training options, please contact us to discuss your organisation’s specific requirements.