Using Gaussian software, how can I draw Fukui functions (f-, f0, f+)?
DFT Simulation,
Quantum chemistry,
Gaussian,
Dear Kuldeep Roy ,
For this purpose I suggest you to have a look on the superb Multiwfn software:
http://sobereva.com/multiwfn/
The documentation is also rich and complete.
You can manually generate wavefunction files for N, N+1 and N-1 states, and then use Multiwfn to plot Fukui function, please check the very detailed example in Section 4.5.4 of Multiwfn manual. A even more easier way is directly using the conceptual density functional theory (CDFT) module of Multiwfn to fully automate this process, this module has been systematically introduced in this book chapter: Chapter Realization of Conceptual Density Functional Theory and Info...
, corresponding usage example is given in Section 4.22 of Multiwfn manual.
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