Dear All,
I have some doubts concerning the precise meaning of the parameter rsolv (from the manual: "the distance to outer solvent sphere for cavity construction") and the choice of its default value (1.3 Angstrom). Is this default value representative of any particular solvent? Can you suggest any paper in which this is explained? What is the "best" (recommended) value for water?
I have found in the documentation of COSMO in ADF that each solvent has its own (optimized?) rigid-sphere radius and that all these values are much larger than the value of 1.3 Angstrom used in Turbomole. For instance, for water the ADF value of radius is 1.93 Angstrom. For many other solvents the radii values may well exceed 3 Angstrom. Unfortunately, neither ADF nor Turbomole documentation is very precise in defining the rsolv parameter. So, I am not sure whether these radii parameters are used in both programs in the same way.
I would be thankful for your comments. In particular: can you suggest a paper in which rsolv values were optimized for specific solvents?
Thanks in advance!
Best,
Mariusz Radon
