TDDFPT and Oscillator strength

Yifei Shi syf.ta... at gmail.com
Sun May 13 21:18:45 UTC 2018


Hi all,

I'm trying to calculate UV-vis spectrum with TDDFT. I found that there are 
2 TDDFPT sections, one is FORCE_EVAL / PROPERTIES / TDDFPT and the 
other is  FORCE_EVAL / DFT / TDDFPT, I wonder what's the difference between 
them. 

Also, it seems to me only the first section prints oscillator strength in a 
straight forward way, but I also want to restrict the excitations to be 
singlets, and I didn't find a keyword for that in the first section. Is 
there a simple way to calculate  oscillator strength for singlet 
excitations? 

Thanks very much!

Best,
Yifei
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