Quantum Organic Chemistry - P110008
Title: Kvantová organická chemie
Guaranteed by: Department of Organic Chemistry (110)
Faculty: Faculty of Chemical Technology
Actual: from 2019
Semester: winter
Points: winter s.:0
E-Credits: winter s.:0
Examination process: winter s.:
Hours per week, examination: winter s.:3/0, other [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
State of the course: taught
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
Note: course is intended for doctoral students only
can be fulfilled in the future
Guarantor: Krupička Martin Ing. Ph.D.
Is interchangeable with: AP110008
Examination dates   
Annotation -
Exploring chemistry with electronic structure methods
Last update: Pátková Vlasta (18.04.2018)
Aim of the course -

Students will be able to :

understand and employ basic terms of quantum chemistry

find optimum geometry of organic compounds and transition states

use various methods of computational chemistry

predict (on the basis of quantum-chemical calculations) the course of chemical reactions and various spectra of organic compounds

Last update: Pátková Vlasta (18.04.2018)
Literature -

R: Bachrach S. M.: Computational Organic Chemistry, WILEY 2006

A: Helgaker T., Jorgensen P., Olsen J.: Molecular Electronic-Structure Theory, WILEY 2013

A: Szabo A., Ostlund N. S.: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover Publications 1996

Last update: Krupička Martin (30.08.2018)
Learning resources -

Lectures available in electronic form from the lecturer

Last update: Krupička Martin (30.08.2018)
Syllabus -

Theory of chemical bonding and tools of quantum chemistry:

  • atomic orbitals, LCAO, Hartree-Fock method
  • many-body wavefunction, correlation methods
  • derivatives of wave function

Molecular dynamics:

  • periodic systems
  • solvent, state equilibria
  • solvation
  • state space sampling, equilibration
  • thermodynamic intergration, metadynamics

Correlated methods:

  • multiconfiguration methods
  • perturbative and variational post-MCSCF methods

Last update: Krupička Martin (30.08.2018)
Registration requirements -

Organic Chemistry II, Physical Chemistry II

Last update: Pátková Vlasta (18.04.2018)
Course completion requirements -

It is compulsory to pass written examination test with the result at least 50%, and finally to pass successfuly the oral examination.

Last update: Pátková Vlasta (18.04.2018)