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

Abstract

A new parametric SCF MO method (AM1 has been developed which seems to have overcome the remaining deficiencies of MINDO/3 and MNDO, in particular their failure to reproduce hydrogen bonds, overrestimation of nonbonded repulsions, and poor results for compounds containing nitrogen and oxygen, in particular those containing the NO2 group. MNDO parameters have been devised for bromine and iodine. d-AOs have been introduced into MNDO and the resulting treatment (MNDOD) parameters for P and S. This work has been suspended to take advantage of AM1. Our programs have been rewritten, improved, and combined into a single package (MOPAC) which we will be sending to QCPE. The new programs run nearly three times faster.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 1982
Accession Number
ADA127029

Entities

People

  • Michael J. S. Dewar

Organizations

  • University of Texas at Austin

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alkanes
  • Alkenes
  • Anhydrides
  • Chemical Reaction Properties
  • Chemical Synthesis
  • Chemistry
  • Computer Programs
  • Decomposition
  • Electrical Properties
  • Energy
  • Energy Storage
  • First Principles Calculations
  • Ionization
  • Molecular Orbital Theory
  • Organic Chemistry
  • Oxygen
  • Photochemical Reactions

Readers

  • Environmental Engineering
  • Quantum Chemistry
  • Systems Analysis and Design