A trap region is reached in QSD

Jorge Luis LLanio Trujillo jolla at ci.uc.pt
Thu Mar 1 11:16:01 GMT 2001


What follows comes from a current Molpro(Version 98.1) run, where
a TS is being searched using:


Quadratic Steepest Descent -  Transition State Search

In QSD: Caution, approaching trap region, itrap = 3

In QSD: Recalculating Hessian.

In QSD: A trap region is reached: Choose another initial point


Should i stop the geometry optimization right now and "Choose another
initial point"? or this is an internal and i can sit, wait and hope ?

Thanks in advance,
                 (Ph.D. student)

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