SAM1-A New Semiempirical Method Including D-Orbitals.

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)

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Document Details

Document Type
Technical Report
Publication Date
Jan 17, 1995
Accession Number
ADA290903

Entities

People

  • Andrew J. Holder

Tags

Communities of Interest

  • Advanced Electronics
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Air Force
  • Beta Testing
  • Chemistry
  • Computational Chemistry Methods
  • Computer Programming
  • Computing-Related Activities
  • Elements
  • Experimental Data
  • First Principles Calculations
  • Literature
  • Metals
  • Molecular Spectroscopy
  • Scientific Literature
  • Spin States
  • Standards
  • Transition Metals
  • Transitions

Fields of Study

  • Physics

Readers

  • Organic Chemistry
  • Quantum Chemistry
  • Software Engineering

Technology Areas

  • Space