ParaGauss: The Density Functional Program ParaGauss for Complex Systems in Chemistry
作者： Notker Rösch , Sven Krüger , Vladimir A. Nasluzov , Alexei V. Matveev
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摘要: The quantum chemistry software ParaGauss, which implements various density functional methods to determine the electronic structure of molecular systems, has been ported and optimized for use on Hitachi SR8000 supercomputer platform at Leibniz Rechenzentrum Munchen. effort focused tuning code extending it by that allow simulation molecules in an environment, e.g., solution or adsorbed a solid surface zeolite cavity.
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