ParaGauss - a program package for high-performance computations of molecular systems

ParaGauss is a parallel DFT code for solving challenging electronic structure problems in chemistry, surface science, and the field of nanostructured materials. It is written in FORTRAN 90 language, parallelization is achieved through the use of a few communication primitives implemented on top of MPI.

Among other features ParaGauss provides:

• Calculation of DFT energy and forces
  
• Geometry optimization and local search of transition state
• Pseudopotentials as an atomic core substitute
• Relativistic methods for heavy elements including treatment of spin-orbit interaction
• Solvation models
• Environmental models

Contributors:

ParaGauss was developed at Technical University of Munich by T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V.A. Nasluzov, U. Birkenheuer, A. Hu, A. Matveev, A.V. Shor, M. Fuchs-Rohr, K. M. Neyman, D. I. Ganyushin, T. Kerdcharoen, A. Woiterski, S. Majumder, and N. Rösch.

Further Reading: 

[1] T. Kerdcharoen, U. Birkenheuer, S. Krüger, A. Woiterski, N. Rösch, Implementation of a Quantum Mechanics/Molecular Mechanics Approach in the Parallel Density Functional Program PARAGAUSS and Applications to Model Copper Thiolate Clusters, Theor. Chem. Acc. 109, 285-297 (2003). [PDF]

[2] M. Fuchs, A. M. Shor, N. Rösch, The Hydration of the Uranyl Dication. Incorporation of Solvent Effects in Parallel Density Functional Calculations with the Program PARAGAUSS, Int. J. Quantum Chem. 86, 487-501 (2002). [PDF]

[3] Th. Belling, Th. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer, N. Rösch, ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computers, in: Scientific Computing in Chemical Engineering II , Vol. 1, F. Keil, M. Mackens, H. Voß und J. Werther (Hrsg.), Springer, Heidelberg, S. 66-73 (1999).