[molpro-user] TS searches

[Eric Cotton]

I'm having difficulty understanding TS optimization methods and, I'm sure
there is a simple explanation. 

 

Could anyone tell me why when using an optimized TS geometry optimized from
another QM package, and the 

 

OPTG,ROOT=2 

 

Results in a failed calculation at the same level of theory with the
gradients getting huge along the way?

 

Eric Cotton

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20120426/1de5bb7b/attachment.html>