Dear all!
Are gradients for excited states are implemented at the CC2 level with the COSMO and the PTED coupling scheme? I need to perform geometry optimization in the S1 state in solution, including the solvent effects in the most accurate way possible for the correlated ab initio calculations.
The table on page 380 in the manual for Turbomole 7.9 states that one can compute excited state gradients using CC2 and PTED. But then the manual becomes somewhat confusing, as to how it should be done, or even if it can be done (quote):
"The ADC(2) method has been implmented in combination with the iterative PTED and the more economical post-SCF reaction field schemes. CC2 is currently only available in combination with the post-SCF reaction field scheme"
I will be obliged if anyone could clarify, whether I can do these calculations using Turbomole (perhaps at least for ADC(2))? My next question would be how to run such calculations, because
the manual is a bit unclear, saying that for the ground state CC2-COSMO-PTED calculations one should specify in the control file:
$ricc2
geoopt model=mp2 ???why not CC2???
and then run the job by executing: jobex-level cc2cosmo
But first and foremost - what is the best that I can do with the latest version of TM for the S1 state geometry optimization in solution?
Thank you for any assistance.
Marcin
