Computational Chemistry from Molecular Properties to Reactions: Learning-by-doing

The course of computer chemistry is practical in nature, meaning that it teaches students how to use the computer to predict the results of a chemical reaction. Along with the practical knowledge, the course also provides the necessary theoretical knowledge to understand the underlying principles of quantum mechanics. This knowledge is essential for students to understand the implications of their predictions and to be able to make informed decisions.

About the Course

Computer chemistry is a rapidly growing field of study, and it is becoming increasingly important in the field of chemistry. It is used to predict the results of chemical reactions, which can be used to develop new materials and products. It is also used to analyze existing materials and products to determine their properties and to optimize their performance. Computer chemistry is also used to develop new drugs and treatments for diseases.

Computer chemistry is an invaluable tool for chemists and other scientists, and it is becoming increasingly important in the field of chemistry. It is a powerful tool that can be used to predict the results of chemical reactions and to develop new materials and products. It is also used to analyze existing materials and products to determine their properties and to optimize their performance.

Course Programme

Module 1. Basic concepts. atomic orbitals. Introduction to Linux OS
Module 2. Molecular coordinate system. molecular orbitals. MO-LCAO. Atomic basis sets
Module 3
Module 4. Post-Hartree-Fock non-variational methods. Part 1
Module 5. Post-Hartree-Fock non-variational methods. Part 2
Module 6
Module 7. Methods of measurement functional (DFT). Methods for calculating the geometry of molecules
Module 8. Calculation of vibrational spectra and thermodynamic characteristics of molecular systems.
Module 9. Modeling of rural areas. Part 1
Module 10. Modeling of chemical reactions. Part 2