TDDFPT and Oscillator strength

Matt W mattwa... at
Mon May 14 09:11:54 UTC 2018


yes, hopefully the two sections will get merged together. At the moment the 
older version FORCE_EVAL / DFT / TDDFPT still has some functionality not 
incorporated into FORCE_EVAL / PROPERTIES / TDDFPT. Only the former will 
give oscillator strengths.

FORCE_EVAL / PROPERTIES / TDDFPT will by default calculate only singlet 
excitations, so it should do what you want. At the moment only oscillator 
strength for non-periodic systems using the DIPOLE_FORM 
LENGTH are reliable. This restriction hopefully will be lifted soon.


On Sunday, May 13, 2018 at 10:18:45 PM UTC+1, Yifei Shi wrote:
> 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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