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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