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#1 2025-04-12 12:51:56
- saroc52
- Member
- Registered: 2025-04-12
- Posts: 2
TDDFT_T1_excited state optimization
Hi Dr.Tian Lu and Sobereva
I have been dealing with TADF molecules. Facing an issue with TDDFT triplet state optimization, used optimized groud state geometry for both S1 and T1 TDDFT optimization by usinng orca. Method B3LYP/def2-svp with keyword
! B3LYP def2-SVP Grid6 NoFinalGrid VeryTightSCF OPT Nosym
%TDDFT
NROOTS 3
TDA FALSE
IROOT 1
end
For triplet i used
! B3LYP def2-SVP Grid6 NoFinalGrid VeryTightSCF OPT Nosym
%TDDFT
NROOTS 3
TRIPLETS TRUE
TDA FALSE
IROOT 1
end
After the completion i ended up with almost simialr values and same coordinates..
-------------------------------
TD-DFT EXCITED STATES (SINGLETS)
--------------------------------
the weight of the individual excitations are printed if larger than 0.01
STATE 1: E= 0.038274 au 1.041 eV 8400.1 cm**-1
147a -> 148a : 0.999200
STATE 2: E= 0.059469 au 1.618 eV 13051.9 cm**-1
147a -> 149a : 0.990447
STATE 3: E= 0.085224 au 2.319 eV 18704.5 cm**-1
146a -> 148a : 0.993491
TD-DFT EXCITED STATES (TRIPLETS)
--------------------------------
the weight of the individual excitations are printed if larger than 0.01
STATE 1: E= 0.038137 au 1.038 eV 8370.0 cm**-1
147a -> 148a : 0.998536
STATE 2: E= 0.059028 au 1.606 eV 12955.2 cm**-1
147a -> 149a : 0.984765
STATE 3: E= 0.078299 au 2.131 eV 17184.6 cm**-1
137a -> 151a : 0.015822
143a -> 148a : 0.961806
and RMSD is 0 between S1 and T1 states...
kindly help me to solve the issue that what mistake i does....
Thankyou
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#3 2025-04-13 04:55:30
- saroc52
- Member
- Registered: 2025-04-12
- Posts: 2
Re: TDDFT_T1_excited state optimization
Thank you professor.
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