Improved RGF method to find saddle points.
The predictor-corrector method for following a reduced gradient (RGF) to determine saddle points [Quapp, W. et al., J Comput Chem 1998, 19, 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 are improved, and the new version in addition reduces the number of gradient and Hessian calculations.
Hirsch
Michael
M
Mathematisches Institut, Universität Leipzig, Augustus-Platz, Germany.
Quapp
Wolfgang
W