TUM Quantum Chemistry Laboratory QCL 2: ParaGauss
Prof. N. Rösch


ParaGauss is a parallel density functional program package developed by T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V.A. Nasluzov, U. Birkenheuer, A. Matveev, A. Shor, M. Fuchs-Rohr, K. M. Neyman, D. I. Ganyushin, T. Kerdcharoen, A. Woiterski, and N. Rösch.


The QCL ParaGauss section provides an introduction to using the program ParaGauss. You will solve practical exercises and run ParaGauss calculations on a compute server via a web interface. If you are a beginner in practical quantum chemistry we recommend to work through the basic course QCL 1 first. The present QCL section assumes that you are familiar with the fundamental principles of quantum chemistry.

To enter the QCL ParaGauss Section you need a password. Contact Prof. Rösch for a permission to join the ParaGauss Section.

This course is designed to run with ParaGauss Version 2.2 or later. The sample output files were generated with ParaGauss Version 2.2. Minor differences in the output files, due to bug fixes or the use of later versions of ParaGauss are unavoidable.

Features of ParaGauss Version 2.2

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Copyright © 2003 N. Rösch, Technische Universität München