Terminated in academic year 2024/2025
Introduction to Quantum Chemistry with Applications
| Type of study | Doctoral |
|---|---|
| Language of instruction | Czech |
| Code | 470-6404/01 |
| Abbreviation | ZKCHEM |
| Course title | Introduction to Quantum Chemistry with Applications |
| Credits | 10 |
| Coordinating department | Department of Applied Mathematics |
| Course coordinator | prof. RNDr. René Kalus, Ph.D. |
Subject syllabus
Quantum theory of many-particle systems
Approximate methods
Hartree-Fock methods
MO-LCAO methods, atomic basis sets
Correlation energy and post-HF methods
DFT methods
Selected applications
- single-energy calculations
- CBS extrapolations
- superposition error
- structure optimizations
- molecular rotations and vibrations
Approximate methods
Hartree-Fock methods
MO-LCAO methods, atomic basis sets
Correlation energy and post-HF methods
DFT methods
Selected applications
- single-energy calculations
- CBS extrapolations
- superposition error
- structure optimizations
- molecular rotations and vibrations
E-learning
Consultation through MS Teams.
Literature
[1] F. L. Pilar, Elementary Quantum Chemistry, 2nd Ed., McGraw Hill, New York 1990.
Advised literature
[2] P. Fong, Elelmentary Quantum Mechanics, World Scientific Publishing Company, 2005.
[3] J. B. Foresman, A E. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh 2000.
[4] Ed. J. Grotendorst, Modern Methods and Algorithms of Quantum Chemistry, vol. 3, Juelich: NIC Series 2000 (http://www2.fz-juelich.de/nic-series/Volume1/Volume1.html).
[5] manuály vybraných kvantově-chemických balíků
[3] J. B. Foresman, A E. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh 2000.
[4] Ed. J. Grotendorst, Modern Methods and Algorithms of Quantum Chemistry, vol. 3, Juelich: NIC Series 2000 (http://www2.fz-juelich.de/nic-series/Volume1/Volume1.html).
[5] manuály vybraných kvantově-chemických balíků