For the optimization the second triplet excited state of small molecule based on the BODIPY,
I tried to calculate it with the keyword 'root=2', but the result was the first excited state not the second excited state. and other similar molecules with it were also shown to have same problem. Could you help me to get a solution of the problem? I attached my input and output file. Thanks to all.
---------------------------input↓---------------------------------------------------
%rwf=PYBR-OPTI-T2-TOL-6-31.rwf
%oldchk=PYBR-OPTI-T2-TOL-3-21.chk
%nprocshared=64
%mem=24GB
%chk=PYBR-OPTI-T2-TOL-6-31.chk
#p opt=readfc freq td=(triplets,nstates=6,root=2) ub3lyp/6-31g(d,p)
scrf=(cpcm,solvent=toluene) guess=(read,save) geom=connectivity
scf=maxcycle=512
---------------------------output↓-------------------------------------------------
Excitation energies and oscillator strengths:
Excited State 1: 3.016-A 0.9054 eV 1369.33 nm f=0.0054 =2.024
148B ->151B -0.27070
149B ->151B 0.94847
Excited State 2: 3.014-A 0.3390 eV 3657.76 nm f=0.0084 =2.021
150B ->151B -0.99677
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-DFT) = -6595.40432074
Copying the excited state density for this state as the 1-particle RhoCI density.
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I used gaussian 16 and the calculations were finished without error.
Due to the magnitude of excited states 1 (148b->151b, 149b->151b) and 2(150b->151b) is 0.9054 eV and 0.339eV, respectively, excited state1 shoud be excited state2originally, and vice versa.
but the optimization result of t=1(first triplet excite state) was different, such as that excited state 1 was 150b->151b and excited state 2 was 148b->151b, 149b->151b. and their results correspond to t=2 reversely
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