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

J Mol Model. 2004 Apr;10(2):155-64. doi: 10.1007/s00894-004-0183-z. Epub 2004 Mar 2.

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.

Publication types

  • Evaluation Study
  • Research Support, N.I.H., Extramural

MeSH terms

  • Chemistry, Inorganic / methods*
  • Elements*
  • Empirical Research
  • Metals / chemistry

Substances

  • Elements
  • Metals