Subjects

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Computer Simulation of Molecular Properties - P402001

Title:	Počítačová simulace vlastností molekul
Guaranteed by:	Department of Analytical Chemistry (402)
Faculty:	Faculty of Chemical Engineering
Actual:	from 2019 to 2022
Semester:	winter
Points:	winter s.:0
E-Credits:	winter s.:0
Examination process:	winter s.:
Hours per week, examination:	winter s.:2/1, other [HT]
Capacity:	unknown / unknown (unknown)
Min. number of students:	unlimited
State of the course:	taught
Language:	Czech
Teaching methods:	full-time
Level:
Additional information:	http://Prednaska a cviceni, viz N402037
Note:	course is intended for doctoral students only can be fulfilled in the future

Guarantor:	Bouř Petr prof. RNDr. CSc.
Is interchangeable with:	AP402001

Examination dates

Annotation -

The lecture gives theoretical foundations to modern methods of computational chemistry and applications to molecular properties-IR, NMR spectra, etc. The lecture is altered with practical exercises on computers.

Last update: Bouř Petr (29.05.2018)

Course completion requirements -

exam in a form of written test

Last update: Bouř Petr (29.05.2018)

Literature -

Z: P. Bouř, Základy kvantových výpočtů molekul 1997-2018 http://hanicka.uochb.cas.cz/~bour/prednaska/skripta.pdf

Z: manual Gaussian: 2016www.gaussian.com

D: A. Szabo, N. S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Courier Corporation, 2012, ISBN 0486134598, 9780486134598

D: P. W. Atkins, R. S. Friedman, Molecular Quantum Mechanics, Oxford University Press, Oxford, 2011, IBSN 978-0-19-954142-3

Last update: Bouř Petr (04.09.2019)

Syllabus -

basic equations and procedures of molecular dynamics and mechanics

basic postulates of quantum chemistry

computational methods, Hartree-Fock approximation, electron density theory, perturbation calculus, inclusion of solvent into quantum chemical computations

Maxwell equations, molecule in electromagnetic field

computation of parameters of nuclear magnetic resonance

computations of vibrational molecular spectra, Raman scattering, infrared absorption, Raman optical activity, vibrational circular dichroism, electronic molecular spectra

Last update: Bouř Petr (29.05.2018)

Learning resources -

manual www.gaussian.com

Last update: Bouř Petr (29.05.2018)

Learning outcomes -

The students will be able to perform computation within the Linux environment, us the Gaussian program, obtain deeper understanding of molecular-dynamics simualtions and theoreical quantum methods and spectroscopic properties.

Last update: Bouř Petr (29.05.2018)

Registration requirements -

Basic courses of mathematics and physics

Last update: Bouř Petr (29.05.2018)