Automated handling of complex chemical structures in Z ‐matrix coordinates—The chemcoord library
Author:
Affiliation:
1. Electronic Structure Theory Department Max‐Planck‐Institute for Solid State Research Stuttgart Germany
2. Institute of Physical Chemistry University of Goettingen Goettingen Germany
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27029
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1. Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
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