1 Department of Theoretical Chemistry, Jagiellonian University Faculty of Chemistry, Gronostajowa 2, 30-387 Krakow, Poland 2 Institute of Computational Chemistry and Catalysis, University of Girona C/ Maria Aurèlia Capmany, 69, 17003 Girona, Catalonia, Spain
The Electron Density of Delocalized Bonds (EDDB) enables one to visualize and quantify chemical resonance, multicenter bonding and aromaticity in a wide range of chemical species. It relies on the following decomposition scheme:
The RunEDDB program is an R-based implementation of the EDDB method, and its current version (19.01) works with Gaussian formatted checkpoint files for the following computational methods (closed- and open-shell systems): HF, DFT, MP2, MP3, MP4(SDQ), QCISD, CCD, CCSD, CID, CISD, BD, CIS, TD and SAC-CI. It involves the Hilbert-space partitioning within the representation of natural atomic orbitals (NAO), which is widely available for most of the popular quantum-chemistry packages through NBO and JaNPA interfaces.
Global resonance effects in DNA fragment AATTCGTATAAAAACTAGAC visualized by EDDBg(r):
RunEDDB v18.08 R-script: SRC (a new fully functional version of the RunEDDb script will be released in January 2019).