Author Topic: meaning and default value of the `rsolv' parameter  (Read 1699 times)

mradon

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meaning and default value of the `rsolv' parameter
« on: January 26, 2016, 05:09:23 pm »
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
Dr Mariusz Radon, Ph.D.
Coordination Chemistry Group
Faculty of Chemistry, Jagiellonian University
ul. Ingardena 3, Krakow, Poland
WWW: http://www2.chemia.uj.edu.pl/~mradon
RG: https://www.researchgate.net/profile/Mariusz_Radon

diedenho

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Re: meaning and default value of the `rsolv' parameter
« Reply #1 on: February 01, 2016, 10:45:14 am »
Dear Mariusz,

there is s rough description on page 135 of
http://juser.fz-juelich.de/record/41817/files/NIC210438.pdf

rsolv is an auxliary radius. It does not change the atom specific radii of the solutes, just the intersection seams of the spheres. We use the same radius for all solvent. There is no optimum for water.

Michael