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fix xtb link #41
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README.md

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This script provides a wrapper for the
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extended tight-binding semi-empirical program package
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[xtb](https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/xtb/xtb)
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[xtb](https://www.chemie.uni-bonn.de/grimme/de/software/xtb)
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(version 6.0 or later) from Stefan Grimme's group at the University of Bonn
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(contact: xtb{at}thch.uni-bonn.de).
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It is available via [GitHub](https://github.com/grimme-lab/xtb).

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