Course: Aplications of Quantum-chemicals Methods

« Back
Course title Aplications of Quantum-chemicals Methods
Course code KOANCH/C911
Organizational form of instruction Lecture
Level of course Bachelor
Year of study 3
Semester Summer
Number of ECTS credits 3
Language of instruction Czech
Status of course Compulsory-optional
Form of instruction Face-to-face
Work placements This is not an internship
Recommended optional programme components None
Lecturer(s)
  • Titz Miloš, doc. Ing. CSc.
Course content
Programem SPARTAN. Graphical user interface of Spartan. Overview of modules of Spartan. Atomic orbitals. Classifikation of quantum chemical methods in relations to atomice orbitals databases. Molecular orbitals, excitations. Koopmans teorem, CIS method, TD-DFT ("time-dependent density funtional theory). Ttransition states. Molecular vibrations. Harmonic and anharmoni approximation.

Learning activities and teaching methods
Monologic (reading, lecture, briefing)
Learning outcomes
Students will get knowledge on modern computation methods of electronic structure of molecules and calculation of properties of molecules.
Students will get knowledge on modern computation methods of electronic structure of molecules and calculation of properties of molecules.
Prerequisites
unspecified

Assessment methods and criteria
Written examination

Lectures are associated with the introductory course "Úvod do kvantové chemie". One test during semester. Oral exam.
Recommended literature
  • I. Levin. Quantum Chemistry. Prentice Hall, New Jersey, 1991.
  • J. Fišer. Úvod do molekulové symetrie. Praha, 1980.
  • P. Čársky a M. Urban. Ab initio výpočty v chemii. SNTL, Praha, 1985.
  • R. Polák a R. Zahradník. Kvantová chemie. SNTL, Praha, 1985.
  • W. Koch a M. Holthausen. A Chemists Guide to DFT. Willey, 2000.


Study plans that include the course
Faculty Study plan (Version) Branch of study Category Recommended year of study Recommended semester
Faculty of Chemical Technology Chemistry and Technical Chemistry (2016) Engineering chemistry and chemistry of silicates 3 Summer
Faculty of Chemical Technology Chemistry and Technical Chemistry (2015) Engineering chemistry and chemistry of silicates 3 Summer
Faculty of Chemical Technology Chemistry and Technical Chemistry (2014) Engineering chemistry and chemistry of silicates 3 Summer
Faculty of Chemical Technology Chemistry and Technical Chemistry (2013) Engineering chemistry and chemistry of silicates 3 Summer