Introduction to electronic structure methods
Introduction to electronic structure methods
This book contains the script and exercises for the course CHE-351 Introduction to Electronic Structure Methods (IESM) given at EPFL.
Highlights include:
- deep dive in Hartree Fock calculation doing all individual steps
- Use of open source Psi4 program
- Examples of common pitfalls
- How to locate a transition state of a chemical reaction
The course can be found here