[molpro-user] Optimisation to a minimum
tjf at rsc.anu.edu.au
Fri Oct 24 15:45:32 BST 2008
Difficult to say from the scant info you give. Do you impose symmetry?
How about posting your input?
> I am trying to optimise to a minimum geometry, which means that I should
> all positive frequencies for the normal modes. By default, I know that
> MOLPRO does a search for a minimum. But in my output, even though it has
> completed the optimisation in 5 steps, it still gives me one imaginary
> frequency in the search for a minimum. I am not sure what is wrong, since
> the optimisation seems to be complete, yet its unable to locate a minimum.
> Any input/suggestion would be helpful..
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