BB2300 Computational Chemistry 7.5 credits


  • Educational level

    Second cycle
  • Academic level (A-D)

  • Subject area

  • Grade scale

    A, B, C, D, E, FX, F

Course offerings

Autumn 18 for programme students

Autumn 17 for Study Abroad Programme (SAP)

  • Periods

    Autumn 17 P2 (7.5 credits)

  • Application code


  • Start date


  • End date

    2018 week: 3

  • Language of instruction


  • Campus


  • Number of lectures

    12 (preliminary)

  • Number of exercises

  • Tutoring time


  • Form of study


  • Number of places *

    Min. 7

    *) The Course date may be cancelled if number of admitted are less than minimum of places.

  • Course responsible

    Zilvinas Rinkevicius <>

  • Teacher

    Zilvinas Rinkevicius <>

  • Target group

    SAP students

Autumn 17 for programme students

Intended learning outcomes

The goal with this course is to acquire knowledge in Computational Chemistry and some basic skills in carrying out calculations on problems of chemical interest. Except for learning some basic theoretical models, the emphasis is to actually carry out the calculations, and to learn about possible applications and limitations. The course contains a number of theoretical problems and descriptions how to solve these problems.

Course main content

Born-Oppenheimer-approximation, Self-Consistent-Field approach, electron correlation. Modeling of reactions. Optical, electric and magnetic properties. Solvent effects, Molecular Dynamics simulations. Presentation and analysis of characteristic examples.



12 double-hours of lectures. During the course a number of exercises will be presented. These should be solved individually using the theoretical tools given.


Admission requirements for programme students at KTH:
At least 150 credits from grades 1, 2 and 3 of which at least 100 credits from years 1 and 2, and bachelor's work must be completed.  The 150 credits should include a minimum of 20 credits within the fields of Mathematics, Numerical Analysis and Computer Sciences, 5 of these must be within the fields of Numerical Analysis and Computer Sciences, 20 credits of Chemistry, possibly including courses in Chemical Measuring Techniques and 20 credits of Biotechnology or Molecular Biology.

Admission requirements for independent students:
A total of 20 university credits (hp) in biochemistry, microbiology and gene technology/molecular biology. 30 university credits (hp)  chemistry, as well as 20 university credits (hp) in mathematics and computer science as well as bioinformatics 3,5 university credits (hp) and statistics 3,5 university credits (hp) or corresponding. Documented proficiency in English corresponding to English B.


Laborationsbeskrivningar innehållande teori, datorinstruktioner, uppgifter och frågor. Grundläggande kursböcker är Szabo-Östlund ”Modern Quantum Chemistry” (Dover Publications), och Helgaker m fl. ”Electronic Structure Theory” (John Wiley).


  • ÖVN1 - Exercises, 7.5, grade scale: A, B, C, D, E, FX, F

Requirements for final grade

A written exam, report for computer assignments and answers for questions (ÖVN1, 7,5 credits, grading scale A-F).

Offered by



Hans Ågren <>

Supplementary information

Students are required to sign up at least two weeks in advance for examination.

The course is given provided at least seven students are admitted.


Course syllabus valid from: Autumn 2016.
Examination information valid from: Autumn 2007.