I have done DFT and TD-DFT to obtain singlet excited state, now I want to calculate triplet state also and to check singlet to triplet transition. I have used B3LYP/6-311g(d,p) for singlet state.
If I understand well, you just want to calculate the singlet-triplet transition. In that case, you don't need to use TD-DFT calculations. You can calculate that energy by changing the multiplicity of your initial calculation from 1 to 3.
Dear Funes,
Thanks for your kind answer. But actually I want to calculate various energy states in triplet states. Is it possible by doing energy calculation only?
Indranil
Mr. Bhattacharjee,
Using the same approach, i.e. TDDFT. Please pay attention to an example of H2O:
td=(triplets,root=1):
...............................
Excited State 1: Triplet-B1 7.5495 eV 164.23 nm f=0.0000 =2.000
5 -> 6 0.70651
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -76.1085551488
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Triplet-A1 9.0043 eV 137.69 nm f=0.0000 =2.000
4 -> 6 0.70397
Excited State 3: Triplet-A2 9.7743 eV 126.85 nm f=0.0000 =2.000
5 -> 7 0.70596
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 62.
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