ParaGauss: The Density Functional Program ParaGauss for Complex Systems in Chemistry

摘要

The quantum chemistry software PARAGAUSS, which implements various density functional methods to determine the electronic structure of molecular systems, has been ported to and optimized for the use on the Hitachi SR8000 supercomputer platform at Leibniz Rechenzentrum Miinchen. The effort focused on tuning the code and extending it by methods that allow the simulation of molecules in an environment, e.g., in solution or adsorbed at a solid surface or in a zeolite cavity.