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A new scaling procedure to correct semiempirical MEP and MEP-derived properties by Carlos Alemn; F. J. Luque; Modesto Orozco is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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The MNDO, AM1, PM3, and ab initio 6-31G\* and 6-31+G\* MEPs for 21 neutral and 12 charged molecules were computed in layers ranging from 1.2 to 2.0 times the van der Waals radii of atoms. Semiempirical and ab initio MEPs for each layer and two groups of layers were compared to gain insight into the relationships between semiempirical and ab initio MEPs. A detailed statistical study allowed us to obtain a new set of scaling coefficients able to correct the semiempirical MEPs to provide better representations of the ab initio values. The corrected semiempirical MEPs were used to obtain electrostatic charges, whose quality was tested by the comparison between semiempirical Coulombic MEPs and ab initio quantum mechanical MEPs.

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Author

Carlos Alemn; F. J. Luque; Modesto Orozco

Publisher

Springer Netherlands; Springer-Verlag; Kluwer Academic Publishers; Springer Science and Business Media LLC (ISSN 0920-654X)

Published

1993

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Physical Sciences)