Quantum Physics

    

Boys Localization and Pipek-Mezey Localization of Internal Coordinates and New Intermolecular Coordinates in Turbomole

Authors: Malte von Arnim

Local internal coordinates were achieved with simplified Versions of the localization methods of Boys and Pipek-Mezey. By truncation of the orthogonality tails these internal coordinates can be made even more local. The simplified Versions of the Boys localization and of the Pipek-Mezey localization could be applied to any set of orthonormal vectors, if one can assign a location to each component of these vectors. New intermolecular coordinates for supermolecules were implemented in Turbomole. The generation of internal coordinates becomes more stable and the geometry optimization is much faster in some cases.

Comments: 26 Pages.

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Submission history

[v1] 2023-07-22 00:28:10

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