I was trying to calculate excitation energy for my molecules. After the first Excited State (Energy, Oscillator strength) there always has a message:
"This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS)=xxxxx.xxx
Copying the excited state density for this state as the 1-particle RhoCI density"
How should I read this message? I failed trying to figure out the meaning of it.
I don't know what excited geometry do you performed.
I think you may perform TDDFT with root=1 option
So, that means the total energy of first excited state
You can easily confirm the meaning of E(TD-HF/TD-KS) energy value as compare
with 1st excitation energy
It means that excitation energy and (Total energy of 1st excited state - Total energy
of ground state ) is equal
Hope this help
Thank you, Torsten Bruhn and Sunwoo Kang, for the answers. They are very helpful to me.
I was trying to calculate the vertical excitation energy from optimized ground state (rB3LYP), in order to simulate the absorption spectrum of my compounds.
So in my particular case, when NO optimized geometry of the first singlet excited state needed, and NO further Density analysis required, can I just simply ignore the message?
- Badges
- Science topic