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270039 VO+UE Computational Methods of Quantum Chemistry (2007W)

with computer examples

2.00 ECTS (2.00 SWS), SPL 27 - Chemie

Seminarraum des Instituts für Theoretische Chemie, Währinger Strasse 17, 1090 Wien

Details

Language: German

Lecturers

Alfred Karpfen

Classes

Currently no class schedule is known.

Information

Aims, contents and method of the course

Introduction to MO methods (Hartree Fock), semiempirical methods, ab initio methods, methods including correlation energy (CI, perturbation theory, density functional methods), calculation of molecular properties (geometry optimization, vibrational spectra), how to perform molecular calculations with the aid of GAUSSIAN.
Methods: Compulsory attendance, lectures and exercises
Rating: Collaboration, oral exam.
Literature: Handouts of lectures.

Assessment and permitted materials

Minimum requirements and assessment criteria

Introduction to the calculational methods of quantum chemistry and execution of selected examples.

Examination topics

Reading list

Association in the course directory

TC-2

2.8. Theoretical Chemistry and Spectroscopy

27.02. Diploma Programme Chemistry ➡ 2. Second Stage of the Degree Programme

Last modified: Fr 31.08.2018 08:55