Issue 5, 1991

Geometry optimisation at the semiempirical self-consistent-reaction-field level using the AMPAC and MOPAC programs

Abstract

The self-consistent-reaction-field (SCRF) solvation model as recently implemented in the AMPAC and MOPAC semiempirical SCF-MO programs can result in significant errors in the calculated energies of some polar molecules. This is due to geometry optimisation using approximate gradients evaluated assuming first-order invariance of the density matrix with respect to geometry. For highly polar molecules in particular, we suggest that SCRF geometry optimisations are carried out with full re-evaluation of the density matrix for each gradient, a procedure that results in an increase in the computing time, but increased accuracy.

Article information

Article type
Paper

J. Chem. Soc., Perkin Trans. 2, 1991, 635-637

Geometry optimisation at the semiempirical self-consistent-reaction-field level using the AMPAC and MOPAC programs

H. S. Rzepa, M. Y. Yi, M. M. Karelson and M. C. Zerner, J. Chem. Soc., Perkin Trans. 2, 1991, 635 DOI: 10.1039/P29910000635

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