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Gomathi
tgomathi_goms@yahoo.co.in

Thank you.

regards
gomathi






On Sat Dec 11 '10 8:05pm, Alex Granovsky wrote
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>Hi,

>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
>--------------------------------------
>>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