|
|
Main menu for Browse IS/STAG
Course info
KFC / QCH
:
Course description
Department/Unit / Abbreviation
|
KFC
/
QCH
|
Academic Year
|
2024/2025
|
Academic Year
|
2024/2025
|
Title
|
Quantum Chemistry
|
Form of course completion
|
Exam
|
Form of course completion
|
Exam
|
Accredited / Credits
|
Yes,
3
Cred.
|
Type of completion
|
Oral
|
Type of completion
|
Oral
|
Time requirements
|
Lecture
3
[Hours/Week]
|
Course credit prior to examination
|
No
|
Course credit prior to examination
|
No
|
Automatic acceptance of credit before examination
|
No
|
Included in study average
|
YES
|
Language of instruction
|
Czech, English
|
Occ/max
|
|
|
|
Automatic acceptance of credit before examination
|
No
|
Summer semester
|
0 / -
|
0 / -
|
0 / -
|
Included in study average
|
YES
|
Winter semester
|
0 / -
|
0 / -
|
0 / -
|
Repeated registration
|
NO
|
Repeated registration
|
NO
|
Timetable
|
Yes
|
Semester taught
|
Winter semester
|
Semester taught
|
Winter semester
|
Minimum (B + C) students
|
not determined
|
Optional course |
Yes
|
Optional course
|
Yes
|
Language of instruction
|
Czech, English
|
Internship duration
|
0
|
No. of hours of on-premise lessons |
|
Evaluation scale |
A|B|C|D|E|F |
Periodicity |
každý rok
|
Periodicita upřesnění |
|
Fundamental theoretical course |
Yes
|
Fundamental course |
No
|
Fundamental theoretical course |
Yes
|
Evaluation scale |
A|B|C|D|E|F |
Substituted course
|
None
|
Preclusive courses
|
N/A
|
Prerequisite courses
|
N/A
|
Informally recommended courses
|
N/A
|
Courses depending on this Course
|
N/A
|
Histogram of students' grades over the years:
Graphic PNG
,
XLS
|
Course objectives:
|
This introductory course of quantum chemistry is designed to provide chemists with methods and calculation possibiliting tools and methods used in computational chemistry.
|
Requirements on student
|
Attendance is not obligatory but is strongly recommended. Examination is oral with a preceding test.
|
Content
|
Theoretical concepts and mathematical machinery of quantum mechanics are briefly mentioned. Detailed attention is paid to understanding of applicability, limitations and strengths of the basic and advanced methods of quantum chemistry both in vacuo and in the condensed phase. Wide range of problems is discussed, starting with obligatory Hartree-Fock approximation and basis sets, through the correlation energy, perturbation methods, coupled clusters, methods for excited states and density functional theory, to continuum solvation and QM/MM models. Students will learn basics of operation common QCH software. It is expected that the students have already been taught basics of chemical structure, structure of atom, molecular spectroscopy and calculus. It is also recommended to attend the course of "Molecular modelling".
|
Activities
|
|
Fields of study
|
|
Guarantors and lecturers
|
|
Literature
|
-
Recommended:
Cramer, C. J. Essentials of Computational Chemistry. Theories and Models. John Wiley & Sons, New York, 2004.
-
Recommended:
Polák R., Zahradník R. Kvantová chemie. Academia, Praha, 1989.
-
Recommended:
Skála J. Kvantová teorie molekul. Karolinum, Praha, 1998.
-
Recommended:
A.Szabo, N.S.Ostlund. Modern Quantum chemistry.
-
On-line library catalogues
|
Time requirements
|
All forms of study
|
Activities
|
Time requirements for activity [h]
|
Preparation for the Exam
|
90
|
Total
|
90
|
|
Prerequisites - other information about course preconditions |
- |
Competences acquired |
ability to associate information, explain main aspects of the quantum chemistry |
Teaching methods |
- Monologic Lecture(Interpretation, Training)
|
Assessment methods |
|
|
|
|