SubjectsSubjects(version: 953)
Course, academic year 2023/2024
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Electronic Structure of Complex Molecular Systems and Biomolecules - MC260P82
Title: Electronic Structure of Complex Molecular Systems and Biomolecules
Czech title: Elektronová struktura komplexních molekulových systémů a biomolekul
Guaranteed by: Department of Physical and Macromolecular Chemistry (31-260)
Faculty: Faculty of Science
Actual: from 2020
Semester: winter
E-Credits: 5
Examination process: winter s.:
Hours per week, examination: winter s.:2/2, Ex [HT]
Capacity: unlimited
Min. number of students: unlimited
4EU+: no
Virtual mobility / capacity: no
State of the course: taught
Language: English
Note: enabled for web enrollment
Guarantor: Christopher James Heard, Ph.D.
Teacher(s): doc. RNDr. Lukáš Grajciar, Ph.D.
Christopher James Heard, Ph.D.
Incompatibility : MC260P59
Is incompatible with: MC260P59
Annotation -
The lecture introduces students to the basic concepts, models and methods of molecular modeling (with the main emphasis on quantum chemistry) at a level that would allow students to apply these methods to solve specific problems. In addition to theory, students learn to work with quantum-chemical software. The lecture is intended especially for students who want to deal with molecular modeling.
Last update: Heard Christopher James, Ph.D. (24.10.2019)
Literature -

A. Szabo, S. Ostlund: Modern Quantum Chemistry. McGraw-Hill, 1989.

W. Koch, M. Holthausen: A Chemist's Guide to Densitry Functional Theory, Wiley / VCH 2001.

I.N. Levine: Quantum Chemsitry, Pearson, 2014.

Jensen: Computational Chemistry, Wiley, 3rd Edition, 2017.

(Advanced) RG Parr, W. Yang: Density-Functional Theory of Atoms and Molecules, Oxford University Press, 1989.

(Advanced) L. Piela: Ideas of Quantum Chemistry, Elsevier, 2013.

Last update: Heard Christopher James, Ph.D. (24.10.2019)
Requirements to the exam -

The exam can be taken by a student who will present processed examples from exercises.

The exam consists of a written part and an oral part in the extent of the subject matter (see syllabus). In the eventuality of continuing Covid-19 restrictions, the exam will be taken orally online.

Distance learning is provided through the Zoom application, lectures with presentations are pre-recorded with links provided via email. Online consultations are also provided via the Zoom application, where the material from the lectures is discussed.

Last update: Grajciar Lukáš, doc. RNDr., Ph.D. (15.10.2020)
Syllabus -

Adiabatic and Born-Oppenheimer approximation. Variational method. Stationary perturbation theory. Hellmann-Feynman theorem. Moment of momentum. Spin custom functions.


Hartree-Fock method. Model of independent particles. Slater-Condon rules. Hartree-Fock-Roothaan equations. Population analysis. Atomic orbital bases.


Correlation energy. Configuration interactions. Moeller-Plesset perturbation theory. Coupled clusters. Multireference methods.


Density functional theory. Hohenberg-Kohn theorems. Kohn-Sham equations. Exchange and correlation functionals.


Pseudopotentials. Relativistic effects. Periodic models.


Stationary points on the potential energy hyperlinks.


Semiempirical methods and intermolecular potentials.


Calculations of physical and chemical properties.

Last update: Heard Christopher James, Ph.D. (24.10.2019)
Entry requirements -

Students must have at least basic knowledge of working in the LINUX operating system.

Last update: Heard Christopher James, Ph.D. (24.10.2019)
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