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Automated handling of complex chemical structures in Z-matrix coordinates-The chemcoord library

Oskar Weser1,2, Björn Hein-Janke2, Ricardo A Mata2

  • 1Electronic Structure Theory Department, Max-Planck-Institute for Solid State Research, Stuttgart, Germany.

Journal of Computational Chemistry
|December 21, 2022
PubMed

Keywords:
Z-matrixanalytical gradientsgeometry optimizationnon-linear constraintstransition state search

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