Dear Sirs,
Is there anybody who has done TD-DFT calculations in G-98? In the
user reference manual they have given only keyword TD and
its written that it can be used for TD-HF or TD-DFT.I am rather
interested to know how to do TD-DFT calculation.I have tried
using TD-DFT and TD-HF keywords,perhaps it worked and gives
informations about default 3 excited states.but I wanted
to know about more excited states, when I have used with options
like TD-DFT(NStates=6) its says syntax error,but TD(NStates=6)
works,infact using only TD keyword does TD-HF calculation and
gives information about 6 excited states (though TD-HF(NStates=6)
failed).I am interested to know about more excited states atleast
their excitation energies and oscillator strengths under TD-DFT
formalism.any help regarding this matter is appreciated.
Thanks and Regards,
Senthil Kumar.S.
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