Content

Computational methods that are treated in depth during this course are:

• the Hartree-Fock SCF method
• configuration-interaction
• multiconfigurational SCF
• perturbation theory: the MPn series
• coupled-cluster theory
• hybrid QM/MM and other multi-scale methods

Density functional theory is the subject of a separate course, and is therefore only shortly discussed here. The different methods are compared, and their advantages/drawbacks in terms of computational cost/accuracy is discussed. A thorough analysis is presented of the prediction of the H₂ dissociation curve by means of different methods. This allows for the discussion of a number of important fundamental aspects of ab initio correlated methods, such as:

• localized (valence bond) versus delocalized (molecular orbital) descriptions
• distinction between dynamic and static correlation
• unrestricted methods and the problem of spin contamination

Course material

Important chapters out of the following books:

• "Quantum Chemistry"  I. Levine, Prentice Hall
• "Introduction to computational chemistry" F. Jensen, Wiley
• "Essentials of computational chemistry" C. Cramer, Wiley

A number of interesting articles (varying from year to year, depending on students' interest)

Format: more information

This college is organized  as an interactive discussion. The students prepare the course by reading a chapter or paper and noting any questions/critical comments they might have, and by making the exercises proposed in the chapter. These questions/comments/exercises are treated during the course, in actice communication with other students and the docent.