Journal of Molecular Modeling

, Volume 10, Issue 2, pp 155–164

Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements

Original Paper

DOI: 10.1007/s00894-004-0183-z

Cite this article as:
Stewart, J.J.P. J Mol Model (2004) 10: 155. doi:10.1007/s00894-004-0183-z

Abstract

The NDDO semiempirical methods MNDO, AM1, and PM3 have been extended to all the remaining non-radioactive elements of the main group, excluding the noble gases. Most of the new elements are of Groups I and II. 44 sets of parameters are presented for the following methods and elements. MNDO: Na, Mg, K, Ca, Ga, As, Se, Rb, Sr, In, Sb, Te, Cs, Ba, Tl, and Bi; AM1: Li, Be, Na, Mg, K, Ca, Ga, As, Se, Rb, Sr, In, Sn, Sb, Te, Cs, Ba, Tl, Pb, and Bi; PM3: B, Na, K, Ca, Rb, Sr, Cs, and Ba. Average errors are presented for heats of formation, molecular geometries, etc.

Keywords

Semiempirical methodsMNDOAM1PM3Parameter optimization

Copyright information

© Springer-Verlag 2004

Authors and Affiliations

  1. 1.Stewart Computational ChemistryColorado SpringsUSA