Course for international guest/part time students

Faculty

Faculty of Science

Organization

TTK Department of Physical Chemistry

Code

advtheochk22em

Title

Advanced Theoretical Chemistry

Usual semester

Spring

Published semester

2025/26/2

ECTS

4

Language

en

Learning outcomes

a) Knowledge - has a comprehensive picture of the theoretical tools for the molecular characterization of chemical systems; - is aware of the range of systems that can be tested with each methodology, is aware of the performance and limitations of theoretical techniques; b) Abilities - is able to independently choose theoretical chemistry to solve problem solving techniques and perform the necessary tests; c) Attitude - receptive to new scientific knowledge; - open to professional cooperation; d) Autonomy and responsibility - makes a professionally sound value judgment, argues in favor of its position; - is aware of the limits of his knowledge;

Course content

An overview of the methods used in computational chemistry: 1) Electronic structure calculation methods a) The Hartree-Fock method b) Density Functional Theory (DFT) methods c) Electron correlation methods d) Principles of calculation on excited and ionized states 2) Calculation of properties from the wavefunction a) Gradient theory b) Geometry optimization c) Calculation of vibration problems 3) Consideration of the impact of the environment a) Force Field methods b) Solvent effect: explicit and implicit methods c) Principles of fragmentation-based methods 4) Description of the dynamic properties of molecules 5) Description of reactions a) Potential surfaces b) Transient state theory c) Calculation of thermodynamic parameters

Assessment method

Oral exam.

Bibliography

Attila Szabo, Niel S. Oslund, Modern Quantum Chemistry, Dover Publications, 1996 Frank Jensen, Introduction to Computational Chemistry, Wiley,

Programmes of the course