C9930 Methods of Quantum Chemistry

Faculty of Science
Spring 2027
Extent and Intensity
2/1/0. 3 credit(s) (plus extra credits for completion). Type of Completion: zk (examination).
In-person direct teaching
Teacher(s)
doc. Mgr. Markéta Munzarová, Dr. rer. nat. (lecturer)
Mgr. Hugo Semrád, Ph.D. (seminar tutor)
Guaranteed by
doc. Mgr. Markéta Munzarová, Dr. rer. nat.
Department of Chemistry – Chemistry Section – Faculty of Science
Supplier department: Department of Chemistry – Chemistry Section – Faculty of Science
Prerequisites
C9920 Introduction to QC
Successful completion of the course C9920.
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
fields of study / plans the course is directly associated with
there are 13 fields of study the course is directly associated with, display
Abstract
The goal of the course C9930 is to explain the basic foundations of quantum chemical methods on the level employing mathematical and physical background accessible to students of chemistry and biochemistry. The second goal is a continuous builiding-up of abstraction necessary for the understanding of molecular electronic structure.
Learning outcomes
At the end of the course the students will be able to understand the basic principles of QCH methods and the strategies of computing molecular properties. Further, they will be able to interpret outputs of quantum-chemical calculations employing the EHT and HF-SCF methods.
Key topics
1. Variational method and polarizability of the hydrogen atom.
2. Extended Hückel method and methane molecule.

3. Self-consistent field method I and helium atom.

4. Self-consistent field method II and beryllium atom.

5. Self-consistent field method III and water molecule.

6. Basis in ab initio calculations. 

7. Perturbation method I: Principle. 

8. Perturbation method II: MP2 theory and qualitative MO theory.

9. Configurational interaction (CI) method and hydrogen dissociation problem.

10. Bound cluster (CC) method and other correlated methods. 

11. Density functional method (DFT) I: Principle.

12. Density functional method II: DFT in practice.

13. Introduction to the study of chemical reactivity using quantum chemistry methods.
Study resources and literature
    recommended literature
  • LOWE, John P. and Kirk A. PETERSON. Quantum chemistry. 3rd ed. Amsterdam: Elsevier, 2006, xxii, 703. ISBN 012457551X. info
  • JENSEN, Frank. Introduction to computational chemistry. 2nd ed. Chichester: John Wiley & Sons, 2007, xx, 599. ISBN 9780470011874. info
Approaches, practices, and methods used in teaching
Lectures incl. discussion, exercises, consultations.
Method of verifying learning outcomes and course completion requirements
Written test with a follow-up discussion.
Language of instruction
Czech
Further comments (probably available only in Czech)
The course is taught every week.
The course is also listed under the following terms Spring 2011 - only for the accreditation, Spring 2009, Spring 2010, Spring 2011, Spring 2012, spring 2012 - acreditation, Spring 2013, Spring 2014, Spring 2015, Spring 2016, Spring 2017, spring 2018, Spring 2019, Spring 2020, Spring 2021, Spring 2022, Spring 2023, Spring 2024, Spring 2025, Spring 2026.
  • Enrolment Statistics (Spring 2027, recent)
  • Permalink: https://is.muni.cz/course/sci/spring2027/C9930