Accession Number:

ADA277148

Title:

The Development of Quantum Chemistry Codes

Descriptive Note:

Technical rept. no. 2, 1 Mar 1991-31 Aug 1992

Corporate Author:

CAMBRIDGE UNIV (UNITED KINGDOM) DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1994-03-01

Pagination or Media Count:

4.0

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.

Subject Categories:

  • Physical Chemistry
  • Theoretical Mathematics
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE