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PřF:C9540 Computational Chemistry Intro - Course Information

## C9540 Introduction to Computational Quantum Chemistry

**Faculty of Science**

Autumn 2018

**Extent and Intensity**- 1/0/3. 4 credit(s) (plus extra credits for completion). Type of Completion: k (colloquium).
**Teacher(s)**- Cina Foroutannejad, Ph. D (lecturer)

Mgr. Jan Novotný, Ph.D. (seminar tutor)

Pezhman Zarabadi Poor, Ph.D. (seminar tutor)

Sanaz Malali, M.Sc. (assistant)

Ben Joseph Rubiato Cuyacot, M.Sc. (assistant)

Esmaeil Farajpour Bonab (assistant)

prof. RNDr. Radek Marek, Ph.D. (alternate examiner) **Supervisor**- 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 17. 9. to Fri 14. 12. Tue 12:00–12:50 A4-118, Tue 13:00–15:50 A4-118
**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:**0**/20, only registered:**0**/20, only registered with preference (fields directly associated with the programme):**0**/20 **Fields of study 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****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 annually.

- Enrolment Statistics (Autumn 2018, recent)
- Permalink: https://is.muni.cz/course/sci/autumn2018/C9540