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Course, academic year 2023/2024
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Practical Exercises in Quantum Theory of Molecules II - NBCM116
Title: Praktická cvičení z kvantové teorie molekul II
Guaranteed by: Department of Chemical Physics and Optics (32-KCHFO)
Faculty: Faculty of Mathematics and Physics
Actual: from 2020
Semester: winter
E-Credits: 4
Hours per week, examination: winter s.:0/3, C [HT]
Capacity: unlimited
Min. number of students: unlimited
4EU+: no
Virtual mobility / capacity: no
State of the course: taught
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
Guarantor: prof. RNDr. Ing. Jaroslav Burda, DrSc.
RNDr. Vojtěch Kapsa, CSc.
Classification: Physics > Biophysics and Chemical Physics
Annotation -
Last update: G_F (28.01.2003)
Excercises are devoted to better understanding and practical training in modern quantum chemical methods. The knowledge of quantum chemistry at the level of BCM050 is recommended.
Course completion requirements -
Last update: prof. RNDr. Marek Procházka, Ph.D. (14.05.2020)

Credit is awarded if the following conditions are met:

1. Active participation in at least 70% of exercises.

2. Elaboration of all homework.

Syllabus -
Last update: prof. RNDr. Marek Procházka, Ph.D. (15.05.2020)

Calculations leading to the finding of transit states of chemical reactions are performed in the form of suitably selected examples. Energy corrections due to limited base size (BSSE - Basis set superposition error), estimates of limit energy behavior for infinite bases (CBS - Complete basis set) are also demonstrated. Attention is also paid to the calculations of reaction and activation energies and their relation to thermodynamic potentials and kinetic quantities.

In connection with the previous practical exercises I, in this phase attention is paid to current scientific problems studied at the workplaces of the Department of Chemical Physics and Optics and other collaborating laboratories not only from the MFF.

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