Statistical average of orbitals potentials

Fig. 9 Nuclear spin-spin coupling constants J(195Pt-205Tl) for complexes I-V (see Fig. 8), from ZORA DFT computations. Data taken from Autschbach and Le Guennic [126]. Different computational models were applied Model A includes explicit water molecules. In Model B, a continuum model (conductor-like screening model, COSMO) is applied in addition to the explicit solvent molecules of model A. Model C differs from model B in that instead of the VWN functional the statistical averaging of orbital potentials (SAOP) XC potential was used, which allows more accurate computations of NMR parameters [32]. The NMR measurements were carried out in aqueous solution [99,130]...

In the present study, we aim to analyze Raman and valence X-ray photoelectron spectra of chitosan film with Kr+ ion beam irradiation. We performed quantum chemical calculations to simulate the experimental Raman and valence X-ray photoelectron spectra (XPS) of the Kr+ ion-irradiated film at B3LYP/6-31G(d, p) level by GAUSSIAN 09 software [5] and with the statistical average of orbital potential (SAOP) method [6] of Amsterdam density functional (ADF) program [7], respectively. 

We analyzed the experimental Raman and valence X-ray photoelectron spectra (XPS) of the Kr+-ion irradiated chitosan film at B3LYP/6-31G(d, p) level by GAUSSIAN 09 software and with the statistical average of orbital potential (SAOP)... 

Gritsenko O, Schipper PRT, Baerends EJ (1999) Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials, Chem Phys Lett, 302 199-207... 

Gritsenko, O. V, Schipper, R. R. T., Baerends, E. J. (2000). Ensuring proper short-range and asymptotic behavior of the exchange-correlation kohn-sham potential by modeling with a statistical average of different orbital model potential. Int. J. Quantum Chem.l6,AffI-A 9. 

In more recent work, Schipper et al. presented a new exchange-correlation potential that was constructed to give a correct asymptotic behaviour (as in the potential of van Leeuwen and Baerends ) and also an accurate description in the regions closer to the nuclei. The resulting potential (SAOP, for Statistical Average of different model Orbital Potentials) became orbital dependent and was subsequently tested on some small molecular systems for which both excitation energies and polarizabiUties and hyperpolarizabihty were calculated. It was indeed found that an improved agreement with experimental results was obtained. 

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