SubjectsSubjects(version: 949)
Course, academic year 2023/2024
Quantum Organic Chemistry - AP110008
Title: Quantum Organic Chemistry
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
Language: English
Teaching methods: full-time
Teaching methods: full-time
For type: doctoral
Note: course is intended for doctoral students only
can be fulfilled in the future
Guarantor: Krupička Martin Ing. Ph.D.
Interchangeability : P110008
Annotation -
Last update: Pátková Vlasta (19.11.2018)
Exploring chemistry with electronic structure methods
Aim of the course -
Last update: Pátková Vlasta (19.11.2018)

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

Literature -
Last update: Pátková Vlasta (19.11.2018)

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

Learning resources -
Last update: Pátková Vlasta (19.11.2018)

Lectures available in electronic form from the lecturer

Syllabus -
Last update: Pátková Vlasta (19.11.2018)

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

Registration requirements -
Last update: Pátková Vlasta (19.11.2018)

Organic Chemistry II, Physical Chemistry II

Course completion requirements -
Last update: Pátková Vlasta (19.11.2018)

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