First you must select what approximation you will use to calculate the Fukui function, the most popular options are:
1-Frontier orbitals
2-Finite differences
3-Spin densities
Then the procedures will be:
1-The Fukui functions from below and from above will be just be the HOMO and LUMO orbitals of your calculation, so you just need to extract these orbitals using the cubegen utility for example.
2-Here you have to compute the optimized geometry of the neutral molecule, then perform single-ponint calculations for the singly charged anion and cation, extract the corresponding densities using cubegen and subsract them using cubman.
3-Just compute the spin-densities for the anion and the cation using cubegen, the Fukui function from above will be the one corresponding to the former and from below to the latter.
compute Fukui functions using these relations
Fk+ = qk(N+1) - qk(N) for nucleophilic attack
Fk- = qk(N)-qk(N-1) for electrophilic attack
Fk0 = (qk(N+1)-qk(N-1))/2 for radical attack
where qk is electronic population of atom k in the neutral molecule with N electrons.
qk(N+1) electronic population of atom k in the anion form of molecule.
qk(N-1) electronic population of atom k in the cation form of molecule.
use population analysis of Mulliken ,NBO or other.
Here https://github.com/dmsteglenko/Fukui-function-calculation.git
is a simple console program that can calculate the Fukui function from one single point of Gaussian calculation (03 or 09) (of course, it must be pre-optimized). The implementation corresponds to the method described in the article: Renato R. Contreras, Patricio Fuentealba, Marcelo Galvan, Patricia Perez.
"A direct evaluation of regional Fukui functions in molecules". Chemical Physics Letters, V. 304, (1999), p. 405-413. In comparison with the method of finite differences, it is more convenient. Thus, to calculate the Fukui function, only one Gaussian output file containing the overlap matrix and the MO coefficients is required.
You can use a complementary software called the UCA-FUKUI v 1.0 software via Finite Difference (FD) method. This complementary software used the output file from Gaussian 09. Check these papers for more details.
Article Quantum Chemical Evaluation of the Corrosion Inhibition of N...
https://link.springer.com/article/10.1007%2Fs00894-014-2492-1
Dear all RG colleagues,
Nice to share an outstanding chapter about Fukui functions and Local softness of Prof. Henry Chermette as attached file. Have a good day!!!
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!!!@
The book chapter shared by Dr Dang T. Nguyen is very interesting.
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