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Accurate parametrized variational calculations of the molecular electronic polarizability by NDDO-based methods

✍ Scribed by Gudrun Schürer; Peter Gedeck; Maik Gottschalk; Timothy Clark

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
279 KB
Volume
75
Category
Article
ISSN
0020-7608

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✦ Synopsis

The variational method for the calculation of the electronic polarizability of molecules within the NDDO-based semiempirical MO methods MNDO, AM1, and PM3 was parametrized to improve its accuracy. A training set of 156 compounds was used to fit 34 parameters simultaneously for 12 elements using a simplex optimization. The resulting parameters were tested for a test set of 83 molecules and the calculated polarizabilities compared with the experimental data. For AM1, the RMS deviation Ž between experimental and calculated polarizabilities was reduced from 2.99 using the

˚3 ˚3

. original variational treatment to 0.70 A for the test set and from 2.81 to 0.40 A for the training set. MNDO and PM3 gave similar improvements.

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