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Introduction to Quantum Chemistry with Applications

Course aims

Understand the structure and methodology of quantum chemistry, master basic as well as selected advanced methods of quantum chemistry on application level, be able to solve simple problems of material science via quantum chemistry methods.

Literature

[2] J. B. Foresman, A E. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh 2000.

Advised literature

[4] F. L. Pilar, Elementary Quantum Chemistry, 2nd Ed., McGraw Hill, New York 1990.
[5] 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).
[6] manuál balíku Molpro (http://www.molpro.net/info/current/doc/manual/?portal=user&choice=User%27s+manual)
[7] manuál balíku Gaussian (http://www.gaussian.com/g_tech/g_ur/g09help.htm)


Language of instruction Czech, English
Code 470-6404
Abbreviation ZKCHEM
Course title Introduction to Quantum Chemistry with Applications
Coordinating department Department of Applied Mathematics
Course coordinator prof. RNDr. René Kalus, Ph.D.