Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements.
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.
Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs CO 80921, USA. Jstewart@us.fujitsu.com
James J P
JJ
Stewart
D015392:Chemistry, Inorganic / Q000379:methods*; D004602:Elements; D036262:Empirical Research; D008670:Metals / Q000737:chemistry
D004602:Elements; D008670:Metals