An Improved RGF Method to Find Saddle Points

MICHAEL HIRSCH, WOLFGANG QUAPP

Mathematisches Institut, Universit"at Leipzig,
        Augustus-Platz, D-04109 Leipzig, Germany


abstract
The predictor-corrector method for following a reduced gradient (RGF)
to determine saddle points 
[J.Comput.Chem. {\bf 19} (1998) {1087}] 
is further accelerated by a modification allowing an implied 
corrector step per predictor but almost without additional costs. 
The stability and robustness of the RGF method is improved and 
the new version in addition reduces the number of gradient and 
Hessian calculations.