https://qtcovi.github.io/tag/delocalization-indices/Delocalization IndicesHugo Blox Builder (https://hugoblox.com)en-usMon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/media/icon_hu11734318148517933569.pnghttps://qtcovi.github.io/tag/delocalization-indices/https://qtcovi.github.io/software/promolden/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/software/promolden/<h2 id="about">About</h2> <p><strong>PROMOLDEN</strong> is our in-house code for the topological analysis of scalar fields derived from the electron density and pair density. It implements:</p> <ul> <li><strong>QTAIM basin integration</strong> — atomic charges, volumes, and energies from IQA.</li> <li><strong>IQA energy decomposition</strong> — intra-atomic self-energies and inter-atomic electrostatic/exchange–correlation interactions.</li> <li><strong>Delocalization and localisation indices</strong> — bond orders from the electron pair density.</li> <li><strong>Non-covalent interaction (NCI) index</strong> — identification and visualisation of van der Waals, hydrogen bond, and steric interaction regions.</li> <li><strong>Electron localisation function (ELF)</strong> — topological analysis of electron pairing.</li> </ul> <h2 id="availability">Availability</h2> <p>PROMOLDEN is available for academic use upon request to the PI. Please contact <a href="mailto:ampendas@uniovi.es">ampendas@uniovi.es</a> to obtain the code and documentation.</p> <h2 id="citation">Citation</h2> <p>If you use PROMOLDEN in published work, please cite:</p> <blockquote> <p>Á. Martín Pendás, E. Francisco, <em>PROMOLDEN: A QTAIM/IQA code</em>, University of Oviedo, 2021.</p> </blockquote>