NKEA07016U Computational Chemistry

Volume 2023/2024

MSc Programme in Chemistry
MSc Programme in Chemistry with a minor subject
MSc Programme in Nanoscience


Theoy and application of molecular mechanics methods, statistical mechanics methods, statistical computational method, Ab Initio methods, Density Functional Theory methods, Hybrid Quantum / Classical methods, methods for simulation of molecular properties and spectra, methods for  simulation of thermodynamical properties, methods for simulation of chemical reactions, molecular dynamics methods for chemical problems within organic and inorganic chemistry, biochemistry, atmospheric chemistry, spectroscopy. The lectures concern the theories behind the different methods and the practical application of them on chemical problems.The computer exercises help the student to apply modern computational chemistry software and complete the computational chemistry project that each student has to do in order to pass the course.

Learning Outcome

The student will be able to derive, analyze, and utilize the following items:

  • Molecular mechanics methods,
  • ab initio methods,
  • density functional theory methods,
  • hybrid quantum-classical methods
  • simulating molecular properties and thermodynamical properties
  • molecular reactions dynamic

The student will be able to establish, evaluate and complete a theoretical investigation of a chemical problem using modern scientific computing software within chemistry.

The student will be able to evaluate a concrete computational chemistry problem and utilize the most efficient and suitable calculation method.

The home page of the course provides the information about books and material.

Academic qualifications equivalent to a BSc degree is recommended.
Lectures, computer exercises and discussion sessions.
  • Category
  • Hours
  • Lectures
  • 82
  • Preparation
  • 143,5
  • Practical exercises
  • 39
  • Project work
  • 147
  • Exam
  • 0,5
  • Total
  • 412,0
Type of assessment
Written assignment
Oral examination, 30 min (without preparation)
Type of assessment details
All aids allowed
Marking scale
7-point grading scale
Censorship form
No external censorship
several internal examiners

Same as ordinary exam.  

Any deficiencies in the report must be corrected and a new oral exam is held.

Criteria for exam assesment

The report should be written in the form of a scientific article. It should contain: abstract, keywords, introduction, theory + method, computational results and discussion ending with a conclusion. There has to be figures, tables and references.
It should contain the motivation for your work, a short description of related work, goal and relevance of your work, Argumentation for why you have chosen the given method.
Details of the calculations (used programs, basis set, geometries, etc), in short all the
information needed to reproduce your calculations. Presentation of your results (use figures, pictures if necessary tables) and discussion of the results, such as what did you learn from your results?