C9540 Introduction to Computational Quantum Chemistry

Faculty of Science
Autumn 2014
Extent and Intensity
1/0/2. 3 credit(s) (plus extra credits for completion). Type of Completion: zk (examination).
Teacher(s)
Cina Foroutannejad, Ph.D. (lecturer)
Mgr. Martin Novák, Ph.D. (seminar tutor)
Sophia Bazzi, M.Sc. (seminar tutor)
Guaranteed by
prof. RNDr. Radek Marek, Ph.D.
Department of Chemistry – Chemistry Section – Faculty of Science
Contact Person: Mgr. Martin Novák, Ph.D.
Supplier department: Department of Chemistry – Chemistry Section – Faculty of Science
Timetable
Tue 13:00–13:50 C04/118, Tue 14:00–15:50 C04/118
Prerequisites
Previous knowledge of quantum chemistry is advantageous but not necessary
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
The capacity limit for the course is 20 student(s).
Current registration and enrolment status: enrolled: 0/20, only registered: 0/20, only registered with preference (fields directly associated with the programme): 0/20
fields of study / plans the course is directly associated with
there are 26 fields of study the course is directly associated with, display
Course objectives
Upon completion of this course the students will be able to explain elementary concepts of quantum chemistry and computational chemistry. They will be able to use quantum chemical packages for single point calculations, structure optimizations, and simulations of experimental spectra. They will be able to interpret the computed data and compare them with experimental values.
Syllabus
  • 1. Schrodinger equation, Wavefunction, Born-Oppenheimer approximation, Hamiltonian, Basis functions
  • 2. Potential energy surface
  • 3. Model chemistries (Semiempirical, DFT, ab initio)
  • 4. Molecular builders, Single point calculations
  • 5. Geometry optimization
  • 6. Frequency analysis, IR spectra
  • 7. Population analysis, Potential energy scan, Reaction coordinates
  • 8. Solvent effects: PCM and COSMO, SMD
  • 9. Calculation of response properties: NMR
  • 10. Calculation of UV/VIS
  • 11. Relativistic effects: geometry and properties
  • 12. Transition-state calculations.
Literature
  • JENSEN, Frank. Introduction to computational chemistry. 2nd ed. Chichester: John Wiley & Sons, 2007, xx, 599. ISBN 9780470011874. info
  • KOCH, Wolfram and Max C. HOLTHAUSEN. A chemist's guide to density functional theory. 2nd ed. Weinheim: Wiley-VCH, 2002, xiii, 294. ISBN 3-527-30372-3. info
Teaching methods
First 3 theoretical lectures will introduce the students to computational and quantum chemistry. The following lectures will be demonstrations of practical usage of comptutational chemistry tools for solving current issues in science.
Assessment methods
The student receives one small molecule approximately 1 month before the end of the semester. He/she will then use quantum chemical methods to reproduce experimental spectra of this molecule. Report (approximately 2-4 A4 pages) will be written evaluating the performance of selected methods with respect to experiment. Finally the student will come for discussion about the project. A few theoretical questions will be asked during the evaluation.
Language of instruction
English
Further Comments
Study Materials
The course is taught annually.
The course is also listed under the following terms Autumn 2015, Autumn 2016, autumn 2017, Autumn 2018, Autumn 2019, autumn 2021, Autumn 2022, Autumn 2023.
  • Enrolment Statistics (Autumn 2014, recent)
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