Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

• Published in: Journal of molecular modeling Vol. 19; no. 1; pp. 1 - 32
• Main Author: Stewart, James J. P.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer-Verlag 01.01.2013
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Molecular Medicine; Original Paper; Theoretical and Computational Chemistry; Transition metals; NDDO; Semiempirical methods; Crystals; PM6; Intermolecular interactions; Solids; PM7; Parameterization; Reaction barrier heights

Modern semiempirical methods are of sufficient accuracy when used in the modeling of molecules of the same type as used as reference data in the parameterization. Outside that subset, however, there is an abundance of evidence that these methods are of very limited utility. In an attempt to expand t...