| Course title | Aplications of Quantum-chemicals Methods |
|---|---|
| Course code | KOANCH/C911 |
| Organizational form of instruction | Lecture |
| Level of course | Bachelor |
| Year of study | not specified |
| Semester | Summer |
| Number of ECTS credits | 3 |
| Language of instruction | Czech |
| Status of course | Compulsory-optional |
| Form of instruction | Face-to-face |
| Work placements | This is not an internship |
| Recommended optional programme components | None |
| Lecturer(s) |
|---|
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| Course content |
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Programem SPARTAN. Graphical user interface of Spartan. Overview of modules of Spartan. Atomic orbitals. Classifikation of quantum chemical methods in relations to atomice orbitals databases. Molecular orbitals, excitations. Koopmans teorem, CIS method, TD-DFT ("time-dependent density funtional theory). Ttransition states. Molecular vibrations. Harmonic and anharmoni approximation.
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| Learning activities and teaching methods |
| Monologic (reading, lecture, briefing) |
| Learning outcomes |
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Students will get knowledge on modern computation methods of electronic structure of molecules and calculation of properties of molecules.
Students will get knowledge on modern computation methods of electronic structure of molecules and calculation of properties of molecules. |
| Prerequisites |
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unspecified
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| Assessment methods and criteria |
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Written examination
Lectures are associated with the introductory course "Úvod do kvantové chemie". One test during semester. Oral exam. |
| Recommended literature |
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| Study plans that include the course |
| Faculty | Study plan (Version) | Category of Branch/Specialization | Recommended semester | |
|---|---|---|---|---|
| Faculty: Faculty of Chemical Technology | Study plan (Version): Chemistry and Technical Chemistry (2016) | Category: Engineering chemistry and chemistry of silicates | 3 | Recommended year of study:3, Recommended semester: Summer |
| Faculty: Faculty of Chemical Technology | Study plan (Version): Chemistry and Technical Chemistry (2015) | Category: Engineering chemistry and chemistry of silicates | 3 | Recommended year of study:3, Recommended semester: Summer |
| Faculty: Faculty of Chemical Technology | Study plan (Version): Chemistry and Technical Chemistry (2014) | Category: Engineering chemistry and chemistry of silicates | 3 | Recommended year of study:3, Recommended semester: Summer |
| Faculty: Faculty of Chemical Technology | Study plan (Version): Chemistry and Technical Chemistry (2013) | Category: Engineering chemistry and chemistry of silicates | 3 | Recommended year of study:3, Recommended semester: Summer |