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Selected Topics in Quantum Chemistry

Code: 152845
ECTS: 8.0
Lecturers in charge: prof. dr. sc. Tomica Hrenar - Lectures
dr. sc. Ivan Ljubić - Lectures
Take exam: Studomat
Load:

1. komponenta

Lecture typeTotal
Lectures 25
* Load is given in academic hour (1 academic hour = 45 minutes)
Description:
Overview of modern quantum-chemical methods; Hartree-Fock (HF) self-consistent field theory (SCF) for closed and open shells; Description of dynamic and nondynamic electron correlation; Single-determinant reference (post-HF) methods; Multiconfigurational methods in quantum chemistry (CASSCF, CASPT2); Density functional theory (DFT); Time-dependent DFT formalism (TD-DFT); Variational Transition State Theory; Comparison of single reference, multireference and DFT treatments.
description of instruction methods lectures (presentations), consultations
description of course/module requirements seminar (brief presentation), oral exam
Literature:
  1. OBVEZNA LITERATURA:
    P. Atkins i R. Friedman, Molecular Quantum Mechanics, 5th Ed., Oxford University Press, Oxford, 2011.
    B.O. Roos i P.-O. Widmark (ur.), European Summerschool in Quantum Chemistry, Books 1-3, Lund University, 2003.
    T. Helgaker, P. Jorgensen, J. Olsen, Molecular Electronic Structure Theory, John Wiley & Sons, Chichester, England, 2012.
    G. Truhlar, A. D. Isaacson i B. C. Garrett, Generalized Transition State Theory u M. Baer (ur) Theory of Chemical Reaction Dynamics, CRC Press, Boca Raton, FL, 1985.
  2. DOPUNSKA LITERATURA:
    revijalni članci i znanstvene monografije
1. semester
Izborni kolegiji za smjer analitička kemija - Mandatory smjer - Analytical chemistry
Izborni kolegiji za smjer biokemija - Mandatory smjer - Biochemistry
Izborni kolegiji za smjer anorganska i strukturna kemija - Mandatory smjer - Inorganic and structural chemistry
Izborni kolegiji za smjer organska kemija - Mandatory smjer - Organic chemistry
Temeljni kolegiji iz fizikalne kemije - Mandatory smjer - Physical chemistry

3. semester
Izborni predmeti doktorski studij kemije - Mandatory smjer - Analytical chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Biochemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Inorganic and structural chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Organic chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Physical chemistry
Consultations schedule: