Development of Practical MO Techniques for Prediction of the Properties and Behavior of Materials

Abstract

The original SAM1 program has been completely rewritten and optimized, and geometry optimization is now carried out using analytical derivatives instead of finite difference. Satisfactory parameters for carbon and hydrogen were obtained. However, problems were found for the case of nitrogen and oxygen, particularly for compounds containing N-N bonds. Testing of SAM1 was carried out by performing calculations for an extensive set of molecular species for which apparently reliable experimental data are available.

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Document Details

Document Type
Technical Report
Publication Date
May 01, 1993
Accession Number
ADA265730

Entities

People

  • Michael J. Dewar

Organizations

  • University of Florida

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Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computer Programs
  • Computers
  • Electrolytes
  • Electrons
  • Energy
  • Errors
  • Experimental Data
  • Geometry
  • Hydrogen
  • Molecular Orbital Theory
  • Optimization
  • Quantum Chemistry
  • Semi-Empirical Quantum Chemistry Methods
  • Universities

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  • Chemistry

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