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

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

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