Introduction to Electronic Structure Methods

Exercises 

Assistants: 

Mathias Dankl (mathias.dankl@ep .ch, BCH 4110) 
François Mouvet (francois.mouvet@ep .ch, BCH 4111) 
Justin Villard (justin.villard@ep .ch, BCH 4111)


École polytechnique fédérale de Lausanne 

2018

Computational chemistry is a powerful tool for the prediction and validation of molecular properties. During the following exercise sessions, you will apply the techniques that have been treated in the lecture to both theoretical and practical problems. Although the scope of this course is too small to give a complete overview of what can be done using computational chemistry (and we note that we can do a lot), you should be able to gain some insight into the way computational problems can be tackled. In the applied problem sessions, you will learn how to calculate various molecular properties using di erent approaches. You will use a widespread and powerful computer code, Gaussian 09, as well as the visualisation software MOLDEN and the operating system Linux.



1 Linear Algebra in Quantum Mechanics

https://lcbc.epfl.ch/wp-content/uploads/2018/10/IESM_Ex_1.pdf


2 The hydrogen Atom: The Hartree-Fock Calculation s in Gauusion09

https://lcbc.epfl.ch/wp-content/uploads/2018/10/IESM_Ex_2.pdf