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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

Several modifications that have been made to the NDDO core-core interaction term and to the method of parameter optimization are described. These changes have resulted in a more complete parameter optimization, called PM6, which has, in turn, allowed 70 elements to be parameterized. The average unsi...

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Detalles Bibliográficos
Autor principal: Stewart, James J. P.
Formato: Texto
Lenguaje:English
Publicado: Springer-Verlag 2007
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2039871/
https://www.ncbi.nlm.nih.gov/pubmed/17828561
http://dx.doi.org/10.1007/s00894-007-0233-4