Lessons

Welcome to the DFT Lessons

Lessons

• Lesson 1 - Intro to Computational Chemistry
• Lesson 2 - Molecular Structure Representation and Common File Formats
• Lesson 3 - Using Molecular Mechanics (MM) to Learn About Geometry Optimization
• Lesson 4 - Details on DFT Geometry Optimization
• Lesson 5 - What is a frequency and solvent calculation?
• Lesson 6 - Academic Writing Reminders
• Lesson 7 - What is an adsorption reaction?
• Lesson 8 - Interpreting Calculation Results
• Lesson 9 - Intro to Quantum Mechanics

Assignments

• Assignment 1 - Linux Intro and Turbomole Test Calculations
• Assignment 2 - Create a Potential Energy Surface (PES)

Resources

• Resource 1 - Intro To DFT PPT