PyNCI

Python tool for analyzing non-covalent interactions (NCIs) from charge density cube files using Johnson et al's approach (https://doi.org/10.1021/ja100936w). Depends on Numpy, Matplotlib, and the Atomic Simulation Environment (ASE) Python package (https://doi.org/10.1088/1361-648X/aa680e).

{"references": ["J. Am. Chem. Soc. 2010, 132, 18, 6498\u20136506", "Ask Hjorth Larsen et al 2017 J. Phys.: Condens. Matter 29 273002"]}

Link to GitLab repository for more recent versions of the code: https://gitlab.com/diofalmeida/pynci

Related Organizations

Centro de Física
Portugal

Keywords

charge density, non-covalent

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