[molpro-user] Optimisation to a minimum
yfpjaya at gmail.com
Thu Oct 23 23:42:00 BST 2008
I am trying to optimise to a minimum geometry, which means that I should get
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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