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.

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