The Development of Quantum Chemistry Codes

Abstract

Over the entire period of the grant, we have continued to develop our Quantum Chemistry Code, CADPAC, as envisaged in the original grant application. Copies of CADPAC have been delivered to Wright Patterson AFB, Aberdeen Proving Grounds and Kirtland Supercomputer Institute (as well as many other U.S. centers not directly connected with USAF). The specific advances which have included in CADPAC in its latest version 5.2 are: Non linear Optical Properties: Frequency Dependent Self Consistent Field Polarisability alpha(-omega; omega) and Hyperpolarisability Beta(-omega sub 1-omega sub 2; omega sub 1, omega sub 2). These important properties may now be calculated. High-Spin Open Shell Perturbation Theory at second, third and fourth order (RMP2, 3, 4 and ROMP2, 3, 4). Gradients of RMP2 and ROMP2. The achievement here is that Moeller-Plesset theory is equally applicable for open-shell as well as closed shell systems.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 1994
Accession Number
ADA277149

Entities

People

  • N. C. Handy
  • R. D. Amos

Organizations

  • University of Cambridge

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Compounds
  • Chemical Laboratories
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Density Functional Theory
  • Electrical Properties
  • Electron Density
  • Electrons
  • Frequency
  • Optical Properties
  • Perturbation Theory
  • Perturbations
  • Potential Energy
  • Quantum Chemistry

Fields of Study

  • Physics

Readers

  • Aerospace Engineering.
  • Quantum Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Quantum Computing