Credits: 5

Schedule: 09.01.2017 - 10.02.2017

Teacher in charge (valid 01.08.2018-31.07.2020): 

Kari Laasonen

Teaching Period (valid 01.08.2018-31.07.2020): 

2018 - 2019: III

2019 - 2020: IV-V

Learning Outcomes (valid 01.08.2018-31.07.2020): 

After the course the student
1. will know the basics of computational quantum chemistry. He/she will know the Hartree-Fock theory, some correlation methods and the concept of basis functions.

2. can model various molecules and molecules properties with modern quantum chemistry software.

3. will be familiar with empirical molecular modelling, empirical force fields, molecular dynamcis and Monte Carlo methods.

4. can do simulations of simple molecular systems and molecules in water.

Content (valid 01.08.2018-31.07.2020): 

Basics of molecular modelling. Modelling various types of molecule based materials. Quantum chemical methods focus mostly on modelling of individual molecules. The molecular modelling focuses on interactions between molecules.

Assessment Methods and Criteria (valid 01.08.2018-31.07.2020): 

Lectures, exercises, assignments

Workload (valid 01.08.2018-31.07.2020): 

Lectures 36 h
Exercises 12 h
Assignments 30 h
Other independent studying 57 h

Study Material (valid 01.08.2018-31.07.2020): 

T. Engel, Quantum chemistry and spectroscopy (Prentice Hall), or Physical Chemistry,
C.J. Cramer, Essentials of Computational Chemistry (Wiley) and
Andrew Leach, Molecular Modelling: Principles and Applications (2nd Edition), Prentice Hall.
Material given in lectures.

Course Homepage (valid 01.08.2018-31.07.2020):

Prerequisites (valid 01.08.2018-31.07.2020): 

CHEM-E4110 Quantum mechanics and Spectroscopy or equivalent

Grading Scale (valid 01.08.2018-31.07.2020): 

Fail, 1 – 5

Registration for Courses (valid 01.08.2018-31.07.2020):