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Variational calculation of the global hardness and the Fukui function via an approximation of the hardness kernel

Proft F.De, Geerlings P., Liu S., Parr R.G.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1737-1746

An implementation of the variational principle for the chemical hardness[P.K. Chattaraj, A. Cedillo and R.G. Parr, J. Chem. Phys., 103, 7645(1995)] is described, which uses a simple approximation to the hardness kernel. The molecular Fukui function is taken to be a linear combination of atomic Fukui functions, which are expanded in a set of Gaussian type orbitals. This methodology is shown to yield results which are largely in agreement with sensitivity analysis methods of Mortier, Nalewajski, and coworkers.