The Development of Quantum Chemistry Codes
Technical rept. no. 2, 1 Mar 1991-31 Aug 1992
CAMBRIDGE UNIV (UNITED KINGDOM) DEPT OF CHEMISTRY
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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.
- Physical Chemistry
- Theoretical Mathematics
- Atomic and Molecular Physics and Spectroscopy