Quantum Chemistry Laboratory
Prof. N. Rösch

A Course via the Internet

Welcome to the home page of the Quantum Chemistry Laboratory (QCL) of the Technische Universität München.

QCL 1: The Basic Course

QCL 1 will help you to acquire practical skills for performing calculations with the quantum chemistry program Gaussian 94. You will soon carry out your own Hartree-Fock, MP2, density functional, and configuration interaction calculations on a compute server.

! For a quick start click on QCL 1.

QCL 1 is divided into three Sections where you will

  1. construct input for quantum chemical calculations and interpret the results;

  2. calculate molecular structures, energies, vibrational frequencies, enthalpies, atomic charges, and chemical shifts;

  3. calculate molecules with special bonding: hydrogen bonds, transition metal complexes, van der Waals interaction, transition states, and biradicals.
Each Section consists of six or seven exercises. Start by solving the exercises of Section I. They are freely accessible on the internet. To access the other two Sections, you will have to register for the course in order to obtain an account on the compute server.

The course has been designed for chemistry students, but interested physics or material science students are also invited to participate. The course aims at exercising practical skills by carrying out electronic structure calculations. Thus, it is no replacement for a traditional quantum chemistry course, but rather intends to complement such a course.

Therefore, before starting the Quantum Chemistry Laboratory you should be familiar with the basic concepts and methods of quantum chemistry (or at least with aspects of the electronic structure theory of molecules). Working through the exercises of the Quantum Chemistry Laboratory will also help you to gain a better understanding of the methods and formalisms of molecular quantum mechanics.

QCL 2: The ParaGauss Course

For advanced students we offer also an introductory course for the parallel density functional program ParaGauss (in English only).


If you need help, please feel free to write to the supervisor of the Quantum Chemistry Laboratory or, alternatively, contact your quantum chemistry instructor. It is intended to offer the Quantum Chemistry Laboratory on the internet as a self-paced course all year round.


QCL was developed at the Institut für Physikalische und Theoretische Chemie of Technische Universität München under the supervision of N. Rösch. T. Rathmann constructed QCL with contributions of P. Gisdakis. Contributions were also made by T. Belling
U. Birkenheuer
S. Krüger
A. Matveev
K. Neyman
T. Seemüller
M. Staufer
The computing facilities of the Fachgebiet für Theoretische Chemie, Prof. N. Rösch are being used during the course.
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Copyright © 2003 N. Rösch, Technische Universität München