På Svenska

BB2300 Computational Chemistry 7.5 credits

Beräkningskemi

  • Educational level

    Second cycle

  • Academic level (A-D)

    D

  • Subject area

    Biotechnology

  • Grade scale

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

Course offerings

Autumn 12 for programme students

Autumn 13 for programme students

Autumn 13 for programme students

  • Periods

    Autumn 13 P2 (7.5 credits)

  • Application code

    50394

  • Start date

    2013 week: 45

  • End date

    2014 week: 3

  • Language of instruction

    English

  • Campus

    AlbaNova

  • Number of lectures

  • Number of exercises

  • Tutoring time

    Daytime

  • Form of study

    Normal

  • Number of places

    No limitation

  • Course responsible

    Zilvinas Rinkevicius <rinkevic@kth.se>

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.

Disposition

Organisation:

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.

Eligibility

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.

Literature

The course material including the exercises will delivered. The basic course books are Szabo-Östlund “Modern Quantum Chemistry” (Dover Publications) and Helgaker et al “Electronic Structure Theory” (John Wiley).

Examination

  • ÖVN1 - Exercises, 7.5 credits, 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

BIO/Biotechnology

Examiner

Hans Ågren <hagren@kth.se>

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.

Version

Course plan valid from: Autumn 11.
Examination information valid from: Autumn 07.