Fail to find targeted root when running tddft geometry optimization

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Forum Regular

3:37:22 PM PDT - Wed, Sep 4th 2019

Hi Kaihong,

Please use the following. The first root is singlet a'

tddft
nroots 5
maxiter 2000
maxvecs 4000
notriplet
target 1
targetsym a'
civecs
grad

   root 1

end
end

Please try it out and let me know.

Thanks.

Best,
-Niri
niri.govind@pnnl.gov