SubjectsSubjects(version: 949)
Course, academic year 2023/2024
Practical Quantum Chemistry - N403047
Title: Praktikum z kvantové chemie
Guaranteed by: Department of Physical Chemistry (403)
Faculty: Faculty of Chemical Engineering
Actual: from 2019
Semester: winter
Points: winter s.:1
E-Credits: winter s.:1
Examination process: winter s.:
Hours per week, examination: winter s.:0/1, C [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
For type:  
Guarantor: Slavíček Petr prof. RNDr. Bc. Ph.D.
Is interchangeable with: M403017
Examination dates   Schedule   
Annotation -
Last update: TAJ403 (13.12.2013)
This tutorial directly follows the course of quantum chemistry. The goal is to provide practically based knowledge of quantum chemistry. The tutorial is recommended to those who use molecular modelling during their research.
Aim of the course -
Last update: TAJ403 (25.09.2013)

Students will be able to:

  • actively use basic quantum chemical software
  • solve simple quantum mechanical problems
Literature -
Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (21.08.2013)

R: T. Engel: Quantum Chemistry and Spectroscopy, Prentice Hall, New York, 2010, 978-0-321-61504-6.

Learning resources -
Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (21.08.2013)

Syllabus -
Last update: TAJ403 (25.09.2013)

1. Available Q-chem sofwtare

2. Molecular geometry, z-matrix

3. Graphical SW

4. Geometry optimization

5. Analysis of electronic wavefunction

6. Vibrational analysis

7. Thermodynamics of chemical reactions

8. Thermodynamics of chemical reactions

9. Activation energies

10. IR spectra, Raman spectra, rotationa spectra, optical activity

11. NMR spectroscopy

12. Excited state calculations I

13. Excited state calculations II

14. Reactions in solution

Registration requirements -
Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (21.08.2013)

Mathematics I, Physical Chemistry I

Teaching methods
Activity Credits Hours
Práce na individuálním projektu 0.5 14
Účast na seminářích 0.5 14
1 / 1 28 / 28
Coursework assessment
Form Significance
Regular attendance 30
Report from individual projects 70