I want to calculate the energy difference between the first excited singlet state (S1) and the first excited triplet state (T1) by using Gaussian. For this I have done TDDFT calculations by using this command lines:
1.#p opt td=(nstates=25,root=1) cam-b3lyp/6-311g(d)……for singlet (charge = 0, multiplicity =1)
2. #p opt td=(triplet,nstates=25,root=1) cam-b3lyp/6-311g(d)…...for triplet (charge = 0, multiplicity =1)
My questions are:
1.Have I used the right commands?
2.In the log file I get:
Excited State 1: Singlet-A 2.8021 eV 442.47 nm f=0.3948 =0.000
141 ->143 -0.16299
142 ->143 0.68174
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1867.29072164
And
Excited State 1: Triplet-A -0.7501 eV -1652.92 nm f=-0.0000 =2.000
141 ->143 0.31958
142 ->143 0.68613
141
Hello Bhai,
Please let me know, if you have solved the issue and found the answer to your problem.
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