Hi all,

I have just started doing TDDFT excited state calculations with Turbomole and want to make sure I understand how things work. To begin, I ran a vertical singlet excitation from the groundstate with

$scfinstab rpas

$soes a 5

and obtained the following in the spectrum file (IRREP a is the only IRREP for my molecule)

# Electronic excitation spectrum of TmoleXProject, IRREP a

# singlet excitations

# excitation energy / eV oscillator strength (length rep.)

# singlet excitations

0.23182321032856E+01 0.10635053693431E-02

0.27799040543984E+01 0.12966638141346E-02

0.29734947988753E+01 0.35385871572430E+00

0.31173464145357E+01 0.49196883080611E-02

0.32445058998271E+01 0.43938827670142E-02

The result indicates that there are two excited singlet states (although weak) of lower energy than the strongest excited singlet. A few questions on using these results to guide a geometry optimization:

1. I'm trying to find the geometry of the first excited state that corresponds to relaxation from the 2.97 eV vertical excitation (3rd vertical excited singlet state), since that has the largest oscillator strength. To do this, should I use:

$scfinstab rpas

$soes a 3

2. Or, do I ignore the vertical excitation data and just use $ soes a 1 (and $scfinstab rpas) to obtain a the geometry optimized S1?

Of course, I will be running jobex -ex for the geometry optimizations (and used ridft for the vertical results)

Thank you for your help,

Jerry