PROMOLDEN
About
PROMOLDEN is our in-house code for the topological analysis of scalar fields derived from the electron density and pair density. It implements:
- QTAIM basin integration — atomic charges, volumes, and energies from IQA.
- IQA energy decomposition — intra-atomic self-energies and inter-atomic electrostatic/exchange–correlation interactions.
- Delocalization and localisation indices — bond orders from the electron pair density.
- Non-covalent interaction (NCI) index — identification and visualisation of van der Waals, hydrogen bond, and steric interaction regions.
- Electron localisation function (ELF) — topological analysis of electron pairing.
Availability
PROMOLDEN is available for academic use upon request to the PI. Please contact ampendas@uniovi.es to obtain the code and documentation.
Citation
If you use PROMOLDEN in published work, please cite:
Á. Martín Pendás, E. Francisco, PROMOLDEN: A QTAIM/IQA code, University of Oviedo, 2021.
Ángel Martín Pendás
Principal Investigator
Professor of Physical Chemistry at the University of Oviedo. Pioneer of orbital-invariant approaches to chemical bonding, including the Interacting Quantum Atoms (IQA) energy partition and topological electron population statistics.