Hellmann-Feynman Forces

1 year 11 months ago #1059 by cdc
Hellmann-Feynman Forces was created by cdc

I am just wondering if it is possible to optimize a structure following the pathway which minimizes the Hellmann-Feynman force (excited state optimization).

Any information would be useful - I have been having trouble optimizing the excited state for alanine and believe that this may help. 

Thanks a bunch,

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