Abstract: Vol. 1 Springer, Heidelberg, 1999, p. 66-73
T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer,
M. Mayer, V.A. Nasluzov, U. Birkenheuer, and N. Rösch
ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computers
in: F. Keil, M. Mackens, H. Voß, and J. Werther (Eds.)
Scientific Computing in Chemical Engineering II
Vol. 1 Springer, Heidelberg, 1999, p. 66-73.
A density functional method for electronic structure calculations of atoms, molecules and clusters has been parallelized and newly implemented in the program ParaGauss. Parallelization strategies and performance aspects are discussed. The capabilities of this new quantum chemical code, which includes an option for scalar-relativistic calculations, are demonstrated by all-electron results for large transition metal clusters (Pd309, Au38(SH)24).