Skip to main content
Skip header
Close

Searching

Computational Quantum Chemistry

Computational Quantum Chemistry
9600-0014/01
čeština Computational Quantum Chemistry
9600-0014/02
angličtina

Summary

Within the course, the student will learn basics of quantum chemistry and its applications in molecular physics. Emphasis will be placed both on the understanding of basic principles as well as the use of quantum chemical methods in calculations. The student will also gain a basic overview of available quantum chemical implementations.

Literature

1. Pilar F. L., Elementary Quantum Chemistry, McGraw-Hill, New York 1990, ISBN 978-007-050-093-8 .
2. 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)

Advised literature

1. online manuals to selected quantum chemical codes (following the individual project assignment)
2. Foresman, J.B., Frisch, A. Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh 1993, ISBN 0-9636769-3-8 
3. Fong, P. Elementary Quantum Mechanics, World Scientific, Singapore 2005, ISBN: 978-981-256-292-0 


back to search page
Language of instruction čeština, angličtina
Code 9600-0014
Abbreviation VKVCH
Course title Computational Quantum Chemistry
Coordinating department IT4Innovations
Course coordinator prof. RNDr. René Kalus, Ph.D.