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NoSpherA2

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This repository exists for NoSpherA2, a software to calculate a .tsc file and property grid files form a given wavefunction. The .tsc file is a format to be used in olex2.refine for the use of non-spherical scattering- or form-factors during the refinement, enabling refinemnts like HAR (Hirshfeld-Atom-Refinement).

NoSpherA2 is published in Chem. Sci., 2021,12, 1675-1692 (https://pubs.rsc.org/en/content/articlelanding/2021/sc/d0sc05526c).

Olex2 is free for use by OlexSys Ltd. (www.olxsys.org)

The software is provided as-is under the BSD-2 licence. Please see LICENSE for further details!

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