Semiempirical solvation model parameterization

Other semiempirical Hamiltonians have also been used within the BKO model. A Complete Neglect of Differential Overlap (CNDO/2) ° study of the effect of solvation on hydrogen bonds has appeared. o The Intermediate Neglect of Differential Overlap (INDO) °2 formalism has also been employed for this purpose.2011 Finally, the INDO/S model,which is specifically parameterized to reproduce excited state spectroscopic data, has been used within the SCRF model to explain solvation effects on electronic spectra.222,310-312 jhis last approach is a bit less intuitively straightforward, insofar as the INDO/S parameters themselves include solvation by virtue of being fit to many solution ultraviolet/visible spectroscopic data.29J... 

The calculated individual contributions to the total aqueous solvation free energies of 30 organic compounds are given in Table 1. The electrostatic (SCRF) contributions were calculated using semiempirical AMI (Austin Model 1 [60,61]) method. The dispersion energies were calculated using INDO/1 parameterization [62] and AMI optimized molecular geometries in solution. A comparison of different columns in Table 1 with the experimental solvation... 

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