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First zigzagging problem

For a calculation of the IRC, we have to start at the saddle point Xo=x(0), but the first step has to be forced in direction of the negative main curvature of the PES, because it is g(xo)=0 at the saddle point, and eq.(4) would not start to work. After starting algorithm (4), it is sure to reach a minimizer of the PES. Sometimes numerical problems emerge through the zigzagging of the numerical SDP near the PES minimum, or in a fiat part of the valley of the PES [12,14]. [Pg.140]


See other pages where First zigzagging problem is mentioned: [Pg.379]    [Pg.64]    [Pg.100]    [Pg.344]    [Pg.100]    [Pg.224]    [Pg.70]    [Pg.277]    [Pg.139]    [Pg.55]    [Pg.70]    [Pg.1672]    [Pg.28]    [Pg.146]    [Pg.162]   
See also in sourсe #XX -- [ Pg.381 ]




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