Currently the program can only use the Gaussian output files. In a near future we intend to modify the software so that it can use other output files. This task is more complicated than it seems because the program has many independent calculation modules with different models and approximations and each module has a different data entry that would have to be adapted.

What kind of indices do you want to obtain? We could evaluate adapting the program if it were fast. Or on the other hand, we would not mind helping you to calculate the indices that you need.

Dear Jesús,

the task is described here

https://www.researchgate.net/post/Is_there_any_software_for_calculations_of_condensed_Fukui_functions_with_finite_difference_approximation_from_ORCA_outputs?_tatpl%5Bac%5D%5B0%5D%5Bactor%5D=AC%3A5254267&_tatpl%5Bac%5D%5B0%5D%5Bid%5D=1004357936091138&_tatpl%5Bac%5D%5B0%5D%5Bobject%5D=PT%3A5b6d7027e29f8294234b1115&_tatpl%5Bac%5D%5B0%5D%5Btarget%5D=PT%3A5b6becc8eb03896c9622c734&_tatpl%5Bac%5D%5B0%5D%5Bts%5D=1533898792&_tatpl%5Bac%5D%5B0%5D%5Bverb%5D=add&_tatpl%5Bs%5D=ab42b4052a06e1b1e3119a3f04c9adeb5e399f91

Br,

Sergey

Dear Sergei,

I think that you want to use the approach of frozen orbitals, to perform only the calculation of the neutral molecule. In that case, I think the .wfn files may have a problem, this file format only stores the coefficients of the occupied molecular orbitals (if I remember correctly) then it does not contain the LUMO coefficients.

One last question, do you want to calculate the Fukui's function or do you also want to obtain condensed indices?

Sincerely

Dear Jesus,

Actually, local softness is the parameter I need. I guess only condensed dual descriptors are required in this regard (except HOMO-LUMO gap that I have already done )

Cheers

Dear Sergey (sorry to write "Sergei" in the previous message),

to calculate condensed dual descriptor under the approach of frozen orbitals you need the overlapping integrals of the basis-functions and the molecular orbital coefficients. I have never used ORCA and I don't know how to get this. If you are interested, I could collaborate with you obtaining these indexes with Gaussian and UCA-FUKUI. Anyway I send you a publication that deals with a model (implemented in UCA-FUKUI) that might be of interest to you.

Dear Jesús,

thanks for the article.

How is the condensation of the Fukui function and dual descriptors implemented in UCA-FUKUI 1.0? Is Hirshfeld or Natural population analysis utilized for that?

Br,

Sergei

In version 1 of UCA-FUKUI the condensation (FD aproximation) that is implemented is Natural population analysis. But in version 2 of the software are implemented: Hirshfeld, Natural population analysis, the population analysis carried out by the AIMALL software, Mulliken (with a minimum basis set) and some populations based on electrostatic potential-derived charges.

Dear Jesús,

Thank you for the detailed answers you have provided. I also found some information in the Help tab of UCA-FUKUI.

I also wonder 1) how to cite 2.0 verson of UCA-FUKUI ? Is it not published yet?

2) Is the output of the UCA-FUKUI v2 software synced with any other visualization chemical software (GaussView, Chemcraft, Molden, etc.)? Can the results (f+, f-, dd, etc.) be graphed not only in bar-charts?

Dear Sergey,

You can cite the 2.0 verson of UCA-FUKUI as:

J. Sánchez-Márquez. D. Zorrilla, V. García, M. Fernández, Introducing a new bond reactivity index: Philicities for natural bond orbitals. J. Mol. Model. (2018) 24:25

The graphics implemented in the program to represent atomic or bond reactivity indices are bar-charts (these graphics are intended only to give a quick representation), but the program allows cutting and pasting these values into other programs such as a spreadsheet excel. I send you a capture with a very simple example.

Some modules of the UCA-FUKUI program can generate graphic files with extension .cub, these are very used by GaussView program although they can also be viewed with Chemcraft.