The Development of Quantum Chemistry Codes

Abstract

Over the entire period of the grant, we have continued to develop our Quantum Chemistry Code, CADPAC. The specific advances for the period 1 March 1991-31 October 1992 are concerned with theoretical spectroscopy. The development of a code which calculates analytically the third and fourth derivatives of the Self Consistent Field Energy. This is the first such code. The development of a code which calculates by central finite differences third and fourth order force constants for the correlated Moeller-Plesset second order MP2 method. The development of a code, SPECTRO, which accepts the force fields generated, and delivers spectroscopic constants such as anharmonic constants, fundamental frequencies and vibration-rotation interaction constants.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 1994
Accession Number
ADA277148

Entities

People

  • N. C. Handy
  • R. D. Amos

Organizations

  • University of Cambridge

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Buildings And Structures
  • Chemical Laboratories
  • Chemistry
  • Collisions
  • Dynamics
  • Frequency
  • Frequency Shift
  • Quantum Chemistry
  • Research Facilities
  • Rotation
  • Spectra
  • Spectroscopy
  • Universities
  • Vibration

Readers

  • Computer Programming and Software Development.
  • Quantum Chemistry
  • Technical Research and Report Writing.

Technology Areas

  • Quantum Computing