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