Asbjörn M. Burow

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The charge density and its Laplacian at the Li-C and C-H bond critical points and other features of the electron density distribution of the methyl lithium crystal have been compared by density functional methods for (i) the isolated (LiCH(3))(4) tetramer or larger clusters, (ii) for quantum mechanically treated clusters in polarizable continuum model (PCM)(More)
A full implementation of analytical energy gradients for molecular and periodic systems is reported in the TURBOMOLE program package within the framework of Kohn-Sham density functional theory using Gaussian-type orbitals as basis functions. Its key component is a combination of density fitting (DF) approximation and continuous fast multipole method (CFMM)(More)
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