Please, see the following manuscript: Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions. RSC Adv. 3, 1486-1494 (2013)

Hi, Multiwfn program (http://sobereva.com/multiwfn) can easily do this. A practial example is given in Section 4.5.4 of the manual. You only need to provide .wfn files (or .fch, .wfx, .molden files) for the related two states to Multiwfn.

The program DMol3 from Accelrys, Inc can do this, as described in https://www.researchgate.net/publication/200612981_On_the_use_of_fractional_charges_for_computing_Fukui_functions?ev=prf_pub

Article On the use of fractional charges for computing Fukui functions

Dear Jean-Pierre,

I am including pdf. You can also visit my web site and see the corresponding tutorials.

www.luisrdomingo.com

Luis

Gabedit is capable to display fukui functions from molecular orbitals save as cube files or other formats. Then, you can obtain the square of homo or lumo to obtain the respective fukui funtions, as indicated in literature. In addition, Gabedit is capable to obtain fukui function in a extended squeme.

Dear Diego,

Visit my web site and see the Parr' functions and the corresponding tutorials.

www.luisrdomingo.com

Luis

thanks, Luis!

Sir what software used to calculate the fugi function....

Hello Ramón Alain,

I hope Dr. Tian Lu - Multiwfn program may HELP you to compute Fukui function from the Gaussian Output file. Kindly find one more similar program.

UCA-FUKUI

Introducing “UCA-FUKUI” software: reactivity-index calculations

http://link.springer.com/article/10.1007%2Fs00894-014-2492-1

Download Link: http://www2.uca.es/dept/quimica_fisica/software/UCA-FUKUI.zip

Hope it's HELP : )

regards,

Mani

Diego Cortés-Arriagada

According to its documentation, Gabedit does not calculate or display Fukui Functions.  What did you have in mind with your response?

Also, NWChem has the calculations of condensed Fukui Functions as a built in feature.  See page 138 of the manual for version 6.6

The calculation of Fukui functions is available in the TmoleX18 version:

http://www.cosmologic.de/turbomole/tmolex.html

My dear I think Gaussian 09 will be better for you.

Thanks

Dear all RG colleagues,

UCA-FUKUI software is a good supporting software. Nice to share an outstanding video about the combination of UCA-FUKUI, Gaussian, and Gaussview to calculate Fukui functions as follow:

https://www.youtube.com/watch?v=pPKJ8dSv7Bg

Have a good day!!!

You can use Gaussian 16 W to calculate FUKUI functions. Either Mulliken charges or Hirshfeld charges can be used to calculate the FUKUI function. But the Hirshfeld charges based FUKUI functions would give more accurate results.

Regards,

Dr. T. Karthick

You can compute the electrophilic and nucleophilic Parr functions, which are more accurate than the Fukui functions and more easy to obtained (RSC Adv.2013,3,1486).

You need only to do single point calculations of the radical anion and radical cation of the molecular optimized geometry, and analyse the Mulliken atomic spin densities.

DMOL3 materials studio software

For organic and small molecules the procedure might be like this -compute the single points in the neutral, radical cation and radical anion species and consider the relative density differences (form the cube files) . Just look for the populations ( say NPA, Hirschfeld or simply Mulliken) in the respective atoms in all the cases and derive fukui functions( electrophilic or nucleophilic) from the formulae set available. Once the electrophilic and nucleophilic functions are computed one can calculate other functions based on them (just school level mathematics). The use of specific software to generate the fukui functions is really not important it you have a electronic structure calculations program like orca, gausian etc.

DMOL3 materials studio

You can compute the conceptual-DFT Fukui function by using Gaussian 16 W

SCM ADF , UCA fukai are good

Diganta Raychaudhuri Can you provide a literature reference for the fukui functions (and their derivative functions)? It would be of great help for a newcomer like me

• Any ab initio software you can use depending on the systems of interest. From the calculation results you can calculate the respective fukui functions from the HOMO-LUMO gap itself. The attached paper could be of help.