Exploiting Rotational and Translational Invariance of the Energy in Derivative Calculations in Quantum Chemistry.

Abstract

It is shown how the invariance of the Born Oppenheimer potential energy to overall translations and rotations of a molecule can be used to reduce the computational labor required for derivative evaluations at various orders.

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Document Details

Document Type
Technical Report
Publication Date
May 01, 1986
Accession Number
ADA170719

Entities

People

  • Byron H. Lengsfield Iii
  • George F. Adams
  • Michael J. Page
  • Paul J. Saxe

Organizations

  • Ballistic Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • California
  • Cartesian Coordinates
  • Chemical Engineering
  • Chemistry
  • Commerce
  • Corporations
  • Engineering
  • Engineers
  • Equations
  • Jet Propulsion
  • Linear Systems
  • Mechanical Engineering
  • Military Research
  • Molecular Dynamics
  • Potential Energy
  • Quantum Chemistry
  • United States

Fields of Study

  • Physics

Readers

  • Adaptive Control and Estimation with Uncertainty in Dynamic Systems.
  • Political Science/ International Relations/ European Studies
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Quantum Computing