15 credits cr.
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Quantum chemistry methods allow for a detailed description of the electronic structure and can shed light on the physical processes that happen over the course of a chemical reaction and are used to support modern day experiments.
The aim of the course is to give a detailed understanding of molecular orbital theory with research-level applications. During the course, basic and advanced methods in quantum chemistry are presented. An important part of the course is the practical computer exercises, in which you get hands-on experience with simple quantum chemical calculations, such as Hartree-Fock and density functional theory. Furthermore, you learn how to approach a chemical reaction from a quantum chemical perspective by determining potential minima, transition states, force constants, zero-point energy, and other relevant reaction parameters.
This is a second cycle course given at half speed during daytime. This course can also be taken as a third cycle course.
The teaching consists of seminars, group education, and obligatory computer-based exercises.
The course is examined through a final written and oral examination, and through written and oral presentation of the computer-based exercises.
Michael Odelius, phone: +468 5537 8713, e-mail: Michael.Odelius@fysik.su.se
ScheduleThe schedule will be available no later than one month before the start of the course. We do not recommend print-outs as changes can occur. At the start of the course, your department will advise where you can find your schedule during the course.
Note that the course literature can be changed up to two months before the start of the course.
Introduction to Computational Chemistry by F.Jensen
Här ligger ett skript.
When can I apply?
Registration is open from mid-March to mid-April for courses that run in the fall, and from mid-September to mid-October for courses that run in the spring.
Please note that many courses open for late registration in mid-July for courses in the autumn term and in mid-December for courses in the spring term.