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Høst 2022

KJE-3102 Computational Chemistry - 10 stp

The course is administrated by

Institutt for kjemi

Type of course

Theoretical course. The course is available as a singular or elective course independent of study program, also to exchange students. The course is offered on condition that a minimum number of students register for the course.

Course overlap

KJE-8102 Computational Chemistry 10 stp

Course contents

Computers are nowadays ubiquitous in any chemistry lab. Not only in assisting other more traditional instruments but also as tools in their own right: even small workstations have become so powerful that quantistic modeling of molecules, their structure, properties and behavior can be conveniently carried out on a desktop machine. In addition, most Universities and research facilities offer a High Performance Computing platform where more demanding tasks can be performed. Mastering computational chemistry methods must nowadays be regarded as important as modern spectroscopic techniques.

The goal of the present course is to present the methods of quantum chemistry in a hands-on fashion in order to enable students to make use of them in their master studies and subsequently in their professional activity.


The course will start by presenting a general overview of molecular modeling (classical and quantistic) and their current use in chemistry. We will briefly touch upon classical modeling and molecular mechanics. We will then introduce wavefunction theory which is at the foundation of Quantum Chemistry. The main wavefunction methods will be presented highlighting their strengths and weaknesses in connection to their practical use. We will also introduce Density Functional Theory (DFT), which is at present the most widely employed method in quantum chemistry. Optimization methods will be discussed in connection both with wavefunction theory and DFT to find the "optimal" wavefunction and also in relation to geometric problems such as finding the structure of a molecule or a transition state of a reaction. The computation of molecular properties which leads e.g. to the modeling and interpretation of spectroscopic data will also be presented. We will also describe how to use computational results in order to obtain thermodynamic quanitites such as the enthalpy of the free energy of a reaction. As most of chemistry happens in condensed phase, we will dedicate the last part of the course to the methods to deal with the effect of the solvent on molecules and the techniques (both implicit and explicit) to include such a solvent effect in the calculations.


All lectures will be followed by computational exercises where the students will be able to use their acquired knowledge on illustrative examples.

Application deadline

Applicants from Nordic countries: 1 June for the autumn semester.

Exchange students and Fulbright students: 15 April for the autumn semester.

Admission requirements

Formal prerequisites:


Recommended prerequisites:

Local admission, application code 9371 - singular courses at Master's level.

Objective of the course

The student will have acquired a solid and broad theoretical basis to understand computational chemistry. This means that the student







Language of instruction

The language of instruction is English and all of the syllabus material is in English. The reports must be written in English. 

Teaching methods

Lectures: 30 h, Seminars: 30 h, PC lab exercises

Date for examination

Portfolio hand in date 09.12.2022

The date for the exam can be changed. The final date will be announced at your faculty early in May and early in November.