SUBJECT
Title
Quantum Chemistry in Practice (lecture)
Type of instruction
lecture
Level
Master
Faculty
Part of degree program
Credits
2
Recommended in
Semesters 1-4
Typically offered in
Autumn/Spring semester
Course description
Using quantum chemistry to solve chemical problems, the expected accuracy of the results. Extrapolated and multi-layer models (G2, G3, ONIOM, CBS, etc.), solvent models and periodic boundary conditions. Regular problems during computations, design of computational process. Methods for geometry optimization and computation of trajectories. Topology of potential energy surfaces. Use of Gaussian and GaussView.
Readings
Lecture notes http://organ.chem.elte.hu/farkas/teach/Q_spec/q_spec.html and related papers from literature.