eddb.pl

Dariusz W. Szczepanik1,2

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



PL  What EDDB is?


Electron Density of Delocalized Bonds (EDDB) is a global function of the one-electron density (ED) that describes electrons delocalized through the system of conjugated bonds. Thus, it can be used to quantify and visualize electron delocalization in a wide range of  aromatic  species regardless of their size, topogy, and the electronic state. In contrast to the induced ring-current (RC) based methods, the EDDB function is derived from unperturbed density and as such it is directly related to chemical resonanse and its structural and energetic consequences.
 
The EDDB method is under active development and new functionalities are being developed and implemented (i.e. porting to QChem/ADF/GAMESS, energetic analysis, spin-resolved analysis, post-HF wavefunctions, magnetic aromatizability, etc).
 
I would be truly grateful for your feedback and detailed information on your experience with the RunEDDB code.

PL  Recent applications


 

 
 
 

Last update:    2020-04-18