Code: |
43983 |
ECTS: | 5.0 |
Lecturers in charge: |
izv. prof. dr. sc.
Ivan Kodrin
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Lecturers: |
izv. prof. dr. sc.
Ivan Kodrin
- Seminar |
Take exam: | Studomat |
Load: | |||||||
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Description: | |||||||
Advanced methods of molecular modeling. Review and comparison of methods, computational programs, optimization techniques. MO and VB theory. HF equations, Roothan equations. Basis sets. Canonic molecular orbitals, localization of molecular orbitals. Electron correlation. MC-SCF, perturbation theory, configuration interaction, coupled-cluster theory. DFT. Population analyses: Lowdin, NBO and AIM methods. NRT. Advanced search of stationary and inflection points on potential energy surface. IRC. Calculations of thermodynamic parameters. Excited states. Vibrational, electronic and NMR spectra. Advanced solvation. Simulation methods for systems with large number of atoms: Monte-Carlo, molecular dynamics. |
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2. semester |
Izborni predmeti izvan odabranih grana - Regular study - Analytical and inorganic chemistry |
4. semester |
Izborni predmeti izvan odabranih grana - Regular study - Analytical and inorganic chemistry |
Faculty of Science
University of Zagreb
Horvatovac 102A HR-10000 Zagreb
Phone: +385 1 4606 000 (centrala)
E-mail: ko@chem.pmf.hr
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