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      MMH-2 as a new approach for the prediction of intermolecular interactions: the crystal packing of acetamide

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          Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn

          We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodic table and we present a complete table of pseudopotential parameters for all the elements from H to Rn. The relativistic version of this pseudopotential retains all the advantages of its nonrelativistic version. It is separable by construction, it is optimal for integration on a real space grid, it is highly accurate and due to its analytic form it can be specified by a very small number of parameters. The accuracy of the pseudopotential is illustrated by an extensive series of molecular calculations.
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            Author and article information

            Journal
            CRECF4
            CrystEngComm
            CrystEngComm
            Royal Society of Chemistry (RSC)
            1466-8033
            2009
            2009
            : 11
            : 11
            : 2358
            Article
            10.1039/b905779j
            © 2009
            Product
            Self URI (article page): http://xlink.rsc.org/?DOI=b905779j

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