Accession Number : ADA290903

Title :   SAM1-A New Semiempirical Method Including D-Orbitals.

Descriptive Note : Final rept. Feb 93-Jan 95,

Corporate Author : MISSOURI UNIV-KANSAS CITY

Personal Author(s) : Holder, Andrew J.

PDF Url : ADA290903

Report Date : 17 JAN 1995

Pagination or Media Count : 12

Abstract : Elemental parameter sets have been completely developed and validated for sulfur (S), silicon (Si), and phosphorous (P). Results are much superior to those older semiempirical treatments. Extensive work has been completed on SAM1 parameters for iron (Fe), although final results are not available. Substantial obstacles have been overcome in the work and a clear route to the objective has been established. The theoretical framework is in place and all that is required is completion of the parameterization process. The experience we have gained will allow us to parameterize SAM1 for other transition metals very quickly. Iron parameters are currently in beta testing in a number of labs. (jg)

Descriptors :   *SILICON, *SULFUR, *PHOSPHORUS, *MOLECULAR ORBITALS, TEST AND EVALUATION, COMPUTER PROGRAMS, TRANSITION METALS, QUANTUM CHEMISTRY, PARAMETERS, IRON.

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE