Re: CCL:A Problem Ablout Transition State Optimization

On 6/13/05, Muj? <lith {} ynu.edu.cn> wrote:
 > Dear CCL Subscribers:
 > >   I optimized a transition state at the b3lyp/DZVP level(Gaussian98)
 followed
 >  by the frequency calculation.The computation was normally terminated.But
 when I
 > checked the frequency, I found that there was no imaginary frequency,all
 the
 > frequencies arepositive.I have never met this kind of problem.
 It means only one - you found not a transition state, but just minimum
 of the energy. The TS location problem is not a simple one, the method
 implemented in the Gaussian as well as in other programs can find only
 nearest stationary point, either TS or minimum. So, it is very
 imporatnt to set proper initial geometry. Note that the program can
 not locate TS automatically.
 --
 Dr. Andrew B. Ryzhkov
 RedAndr {} gmail.com
 http://RedAndr.tripod.com