I want to calculate delocalization index between the atoms involved in hydrogen bonding. I have an output of AIM analysis using MORPHY software. But I don't know to evaluate it. So I need your kind suggestion.
Your output file doesn't contain any delocalisation index data, which is an integrated, not topological, property of the electron density. I don't know the full functionality of MORPHY, but to obtain delocalisation indices, you'll need software that can integrate properties within QTAIM-derived atomic basins. Since you have used a .wfn file as input to MORPHY, I suggest that you give the Multiwfn code (https://multiwfn.codeplex.com/) which allows you to perform both topological analysis and obtain delocalisation indices, the latter through the "basin analysis" option. Multiwfn is free and, in my experience, quite fast, although you'll need to use high-quality grids for the numerical integration to get good results.
I have used Multiwfn and the output showed the matrix forms of delocalization index. So how to get the accurate value of a hydrogen bond from the matrix form. expect your suggestion please.
I have used mutiwfn software and I got the delocalization index in the matrix form which is attached herewith along with the nbo output file (For the MO numbers aanbo.log has been attached). Now I want to know that, how to calculate delocalization index of a hydrogen bond N10-H29...N35 ? I need your kind suggestion as soon as possible.
A Fuzzy-Atom Analysis of Electron Delocalization on Hydrogen Bonds
L. Guillaumes, P. Salvador, and S. Simon*
Institut de Química Computacional i Catàlisis (IQCC) and Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071 Girona, Catalonia, Spain