Subject: Geometry optimization

From: [email-masked] (Dr. Rene Fournier)
Date: Mon, 18 Jul 94 11:52:27 EDT

Hello ;

   I recommend the very good review article "Optimization of equilibrium
geometries and transition structures" by H. B. Schlegel, Advances in
Chemical Physics 67 (1987) pp. 249-286.

   Then, if you are interested in developments since 1987, here are some
interesting papers:

   1. Partial optimization of large molecules and clusters, J. D. Head,
J. Comput. Chem. 11 (1990) 67.
   2. Geometry optimization in cartesian coordinates: constrained optimization,
J. Baker, J. Comput. Chem. 13 (1992) 240.
   3. Algorithmic tools in the study of semiempirical potential surfaces,
D. A. Liotard, Int. J. Quantum Chem. 44 (1992) 723.
   4. Geometry optimization in redundant internal coordinates, P. Pulay and
 G. Fogarasi, J. Chem. Phys. 96 (1992) 2856.

Rene Fournier
             [email-masked] 
             Steacie Institute for Molecular Sciences, NRC, Ottawa.
             (613) 990 0964