Analytical Methods Using Slater-Type Orbitals in Quantum Chemistry

Abstract

Our main concern is with the development of a Slater-type orbital (STO) multicenter molecular integral package for use with standard ab initio quantum chemistry codes such as the Columbus code and Alchemy. Significant advances have been made toward this goal. A new strategy has been adopted: First program all molecular integrals in Mathematics (a computer algebra language that can give arbitrary precision with our alpha-function method); then, using assured accurate results as a guide, use FORTRAN to obtain speed and acceptable accuracy. We believe that this dual thrust will finally crack the 'intractable' problem of STO multicenter integrals. Applications will soon be made to real molecules.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 1992
Accession Number
ADA251044

Entities

People

  • C. A. Weatherford
  • H. W. Jones

Organizations

  • Florida A&M University

Tags

Communities of Interest

  • C4I
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Accuracy
  • Air Force
  • Central Processing Units
  • Charge Density
  • Chemistry
  • Computational Science
  • Computations
  • Computer Programming
  • Computers
  • Coordinate Systems
  • Integrals
  • Language
  • Molecules
  • Plastic Explosives
  • Precision
  • Quantum Chemistry
  • Two Dimensional

Readers

  • Calculus or Mathematical Analysis
  • Quantum Chemistry
  • Theoretical Analysis.

Technology Areas

  • Quantum Computing
  • Space