C9540 Introduction to Computational Quantum Chemistry

Faculty of Science
Autumn 2023
Extent and Intensity
1/0/3. 4 credit(s) (plus extra credits for completion). Type of Completion: k (colloquium).
Teacher(s)
Mgr. Jan Novotný, Ph.D. (lecturer)
prof. RNDr. Radek Marek, Ph.D. (alternate examiner)
Guaranteed by
prof. RNDr. Radek Marek, Ph.D.
Department of Chemistry – Chemistry Section – Faculty of Science
Contact Person: Mgr. Jan Novotný, Ph.D.
Supplier department: Department of Chemistry – Chemistry Section – Faculty of Science
Timetable
Mon 9:00–12:50 Kontaktujte učitele
Prerequisites
C2110 UNIX and Programming
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: 4/20, 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
The aim of this course is to introduce undergraduate and graduate students to the world of computational quantum chemistry. Following a short introduction to the elementary concepts of quantum and computational chemistry, students will gain the hands-on experience with several quantum chemical programs for single-point calculation, structure optimization, analysis of electronic structure, and simulation of experimental spectra. They will learn how to interpret the computed numbers and compare them with the experimental data. This course is recommended to everyone employing theoretical calculations in their project(s).
Learning outcomes
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 software 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 three theoretical lectures will introduce the students to computational and quantum chemistry. The following lectures will be demonstrations of practical usage of computational 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 once in two years.
The course is also listed under the following terms Autumn 2014, Autumn 2015, Autumn 2016, autumn 2017, Autumn 2018, Autumn 2019, autumn 2021, Autumn 2022.
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