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Alex Granovsky
gran@classic.chem.msu.su

try one-dimensional relaxed PES scan in DLCs along internal
coordinate resembling the assumed reaction coordinate. Typically,
you'll get much better guess to TS structure this way.

regards,
Alex Granovsky


On Wed Dec 1 '10 6:05am, Gomathi wrote
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>Hi,

>I am doing a substitution reaction, i have a reasonable guess about TS structure. while optimizing i got a energy and predicted structure by freezing up to 2 bond length(constraints). i can't able reduce this to single constraint.

>Give me some suggestion regarding this TS search.  

>Thank you,

>With regards
>Gomathi