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 HartreeFock, 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
 construct input for quantum chemical calculations and interpret the results;
 calculate molecular structures, energies, vibrational frequencies,
enthalpies, atomic charges, and chemical shifts;
 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).
Help
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 selfpaced course all year round.
Developers
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.
Copyright © 2003
N.
Rösch,
Technische
Universität München