Re: CCL:G:geometry optimization methods

[kessi \\at// psizi1.psi.ch (Alain Kessi)]

 Heinz Schiffer wrote:
 > Optimization with Z-matrix coordinates is always the worst that you
 > can do, next come cartesian coordinates, and the best are the natural
 > internal coordinates of Pulay. Cartesian coordinates are o.k. if you
 > have a good initial guess of the Hessian matrix (e.g. computed by
 > a less expensive method). See : Jon Baker, Techniques for Geometry
 > Optimization : A Comparison of Cartesian and Natural Internal
 > Coordinates, J. Comput. Chem. 14(9) (1993) 1085-1100.
 You may also want to have a look at our more recent paper
 Jon Baker, Alain Kessi and Bernard Delley, The generation and use of
 delocalized internal coordinates in geometry optimization, J. Chem. Phys.
 105(1) (1996) 192-212.
 which shows some trends for much larger systems.
 Alain