Dear Turbomole Developers and Users,
I was wondering if it makes sense to use a basis set augmented with diffuse functions in an MP2/ADC(2) calculation using COSMO. My guess is yes, provided that the reaction field is not being equilibrated with an electronic state with a pronounced diffuse character, for example, a Rydberg-type π3s state of an organic molecule.
The reason I would like to know this is that I performed some gas-phase calculations for a fluorescent molecule which has several low-lying excited states, among them a π3s-type state. I used the MP2/ADC(2)/aug-cc-pVDZ level of theory. I would like to know how equilibrium solvation stabilizes the emissive (ππ*-type) electronic state relative to the ground state and the other electronic states. For the sake of consistency with the gas phase calculations, I would like to keep using the aug-cc-pVDZ basis set if possible.
Thank you for any advice and suggestions,
Michal Kochman
Postdoctoral researcher
Max Planck Institute for the Structure and Dynamics of Matter (MPSD)
Hamburg, Germany