Optical rotation calculated by TDDFT responding to a external field
Clicked A Few Times
8:25:52 AM PDT - Thu, Sep 17th 2015
In the TDDFT section, it says that CDSpectrum will calculate optical rotation and the property section allows us to specify the frequency of the external field. The following is keywords I used.
--
dft
xc b3lyp
end

property
response 1 7.198E-2
velocity
end

tddft
cdspectrum
velocity
end

task tddft property
--
However, the error "0:0:hnd_property: theory not specified:: 555" showed up and I'm not sure where went wrong.

Thanks.


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