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Here isConsider the output of afollowing TDDFT run. with GAMESS:

!   File created by the GAMESS Input Deck Generator Plugin for Avogadro
$$BASIS GBASIS=N311 NGAUSS=6$$END
$$CONTRL SCFTYP=RHF RUNTYP=ENERGY TDDFT=EXCITE DFTTYP=B3LYP$$END
$$CONTRL ICHARG=0 MULT=1$$END
$$TDDFT NSTATE=9$$END
$$STATPT OPTTOL=0.0005 NSTEP=99 METHOD=RFO UPHESS=MSP HSSEND=.T.$$END
$$SYSTEM MWORDS=1000 PARALL=.TRUE.$$END
$$SCF DIRSCF=.T. DIIS=.T. DAMP=.T.$$END

$$DATA Title C1 O 8.0 0.00000 -1.27900 0.00300 C 6.0 -0.00000 -0.05800 0.00100 C 6.0 1.29700 0.69100 -0.00000 C 6.0 -1.29800 0.69000 -0.00000 H 1.0 1.35900 1.32900 -0.90600 H 1.0 1.35900 1.33200 0.90300 H 1.0 2.15700 -0.01300 0.00100 H 1.0 -2.15700 -0.01400 0.00100 H 1.0 -1.35900 1.32900 -0.90600 H 1.0 -1.35900 1.33200 0.90300$$END


From this we obtain the following part of the output. (The complete calculation can be found here.) How can we interpret the orbital transitions ?, in terms of for example n -> σ*$$\mathrm{n}\to\sigma^*$$ or π -> π* $$\pi\to\pi^*$$?

Here is the output of a TDDFT run.

How can we interpret the orbital transitions ? for example n -> σ* or π -> π* ?

Consider the following TDDFT run with GAMESS:

!   File created by the GAMESS Input Deck Generator Plugin for Avogadro
$$BASIS GBASIS=N311 NGAUSS=6$$END
$$CONTRL SCFTYP=RHF RUNTYP=ENERGY TDDFT=EXCITE DFTTYP=B3LYP$$END
$$CONTRL ICHARG=0 MULT=1$$END
$$TDDFT NSTATE=9$$END
$$STATPT OPTTOL=0.0005 NSTEP=99 METHOD=RFO UPHESS=MSP HSSEND=.T.$$END
$$SYSTEM MWORDS=1000 PARALL=.TRUE.$$END
$$SCF DIRSCF=.T. DIIS=.T. DAMP=.T.$$END

$$DATA Title C1 O 8.0 0.00000 -1.27900 0.00300 C 6.0 -0.00000 -0.05800 0.00100 C 6.0 1.29700 0.69100 -0.00000 C 6.0 -1.29800 0.69000 -0.00000 H 1.0 1.35900 1.32900 -0.90600 H 1.0 1.35900 1.33200 0.90300 H 1.0 2.15700 -0.01300 0.00100 H 1.0 -2.15700 -0.01400 0.00100 H 1.0 -1.35900 1.32900 -0.90600 H 1.0 -1.35900 1.33200 0.90300$$END


From this we obtain the following part of the output. (The complete calculation can be found here.) How can we interpret the orbital transitions, in terms of for example $$\mathrm{n}\to\sigma^*$$ or $$\pi\to\pi^*$$?

1

# How to interpret orbital transition in TDDFT?

Here is the output of a TDDFT run.

How can we interpret the orbital transitions ? for example n -> σ* or π -> π* ?