Beregningskemi
Contents
In many areas of chemistry, quantum chemical programs are used to predict or understand experimental data. The optimal use of quantum chemical methods requires a knowledge of the strengths and weaknesses of the different methods and programs. The purpose of this course is to introduce the methods and programs of modern quantum chemistry, and show how these can be used to solve problems in chemistry. The course includes the following topics: Introduction of the basic approximation of quantum chemistry. Hartree-Fock and correlated methods including perturbation, coupled cluster and configuration interaction. The use of molecular mechanics for treating very big molecules including biomolecules. The accuracy of quantum chemical calculations of molecular geometries and thermochemical data. Overview over the main quantum chemical programs, and their advantages and weaknesses. How to choose the right method and program for a given problem.
Teaching material
F. Jensen, Computational Chemistry, Wiley (1998), selected papers from scientific journals and notes.
Teaching curriculum
Two hours of lectures and two hours of exercises in one semester. The exercise hours contain both theoretical and practical computational exercises. In the last part of the course, the exercises will be devoted to projects chosen by the participants.
Requirements
Four years of study including the minor subject of chemistry.
Evaluation
Pass/fail based upon participation in exercises and a report on the project.
Study points
5 ECTS credits. - Fall term 2003.
Teachers
Jeppe Olsen and other members from the Department of Chemistry.
Remark
The course is offered as a graduate course for Ph.D. students in chemistry.