Pixel calculations using Orca or GAUSSIAN for electron density automated within the Oscail package

• Published in: Journal of Applied Crystallography
• Main Author: McArdle, Patrick
• Format: Text
• Language: English
• Published: International Union of Crystallography 2021
• Subjects: Computer Programs; Orca
• Online Access: http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8493623/; http://www.ncbi.nlm.nih.gov/pubmed/34667454; https://doi.org/10.1107/S1600576721008529

Many discussions of the intermolecular interactions in crystal structures concentrate almost exclusively on an analysis of hydrogen bonding. A simple analysis of atom–atom distances is all that is required to detect and analyse hydrogen bonding. However, for typical small-molecule organic crystal structures, hydrogen-bonding interactions are often responsible for less than 50% of the crystal lattice energy. It is more difficult to analyse intermolecular interactions based on van der Waals interactions. The Pixel program can calculate and partition intermolecular energies into Coulombic, polarization, dispersion and repulsion energies, and help put crystal structure discussions onto a rational basis. This Windows PC implementation of Pixel within the Oscail package requires minimal setup and can automatically use GAUSSIAN or Orca for the calculation of electron density.