# ParaGauss

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.

## Course

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

- Efficient parallel implementation of the Kohn-Sham approach to density
functional theory
- Consistent usage of symmetry (74 point groups and its double group
representsations)
- State preparation by fixed occupation or fixed
spin
- Local and gradient-corrected functionals
- Self-consistent relativistic variants
for heavy elements (scalar relativistic version, spin-orbit interaction)
- Nonrelativistic and scalar relativistic forces
- Pseudopotentials
- Automatic geometry optimization for minima and transition states
- Vibrational normal mode analysis
- Molecular properties: electronic spectra (TDDFT), density of states,
charge distribution, dipole moment, transition moments,
fragment orbital analysis, g-tensors, hyperfine coupling
constants
- IMOMM (QM/MM) for molecules, clusters, and
cluster arrays
- Solvation effects by COSMO selfconsistent
reaction field
- Various options for embedding of surface cluster
models: point charges, pseudo-ions, elastic polarizable environment (EPE,
covalent EPE: QM/MM for metal oxides and zeolites)
- Optimized versions for scalar and vectorizing parallel computers
(Linux clusters, SGI, IBM, Fujitsu, Hitachi)

Copyright © 2003
N.
Rösch,
Technische
Universität München