Foundations of Theoretical Chemistry Laboratory 1200-1CHMPCHTL3
Introduction to Gaussian suite of computer codes with WebMO interface. Calculations of the electronic structure and properties of many-electron atoms and molecules on the Hartree-Fock level. Geometry optimization and calculation of vibrational frequencies of polyatomic molecules on the Hartree-Fock and DFT level. Finding transition state geometry. Characteristics of the points on the potential energy surface for polyatomic molecules. Calculations of the optimal geometries corresponding to the two minima on the potential energy surface and the transition state for a simple SN2 reaction.
Type of course
Mode
Prerequisites (description)
Course coordinators
Learning outcomes
Student is able to apply simple models for approximate description of electronic structure and properties of molecules; to perform simple calculations of electronic structure of atoms and molecules, their selected properties and geometry optimization using a suite of computer codes for quantum chemical computations on the Hartree-Fock and DFT level.
Assessment criteria
Written tests and computer assignments. Passing grade is received if student obtains 50% of points for tests and for computer assignment. Detailed regulations are on subject web page. A student who fails to receive passing grade can write correction test in correction exam session.
Student can be absent 4 times under condition that missed tests and computer assignments are completed.
Practical placement
no vocational training
Bibliography
1. John P. Lowe, "Quantum Chemistry", Academic Press 2012
2. Lucjan Piela, “Ideas of Quantum Chemistry”, Elsevier, 2014.
3. Peter William Atkins, “Physical Chemistry”, many eds.
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Term 2023Z:
Written instructions provided by assistents |
Term 2024Z:
Written instructions provided by assistents |
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: