rsolv for water in "cosmo"

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10:24:28 PM PDT - Thu, Jul 12th 2012
Dear all, I'm trying to find solvation energy of ions in water solving RHF with cosmo-model. However, I can't choose the right rsolv value for cosmo model. In literature, it is written 1.3 Angstrom for the van der Waals radius of water, but in the nwchem examples at the reference page (http://www.nwchem-sw.org/index.php/COSMO) it is 0.5. Does anyone have idea for the suitable rsolv value of water for nwchem? Thank you, YS Jho

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10:55:55 AM PDT - Mon, Jul 16th 2012
I'm unclear with what you mean by cannot choose the right rsolv value. What do you mean? You can set it to 1.3 if you so choose. Bert Quote:Ysjho Jul 13th 5:24 am Dear all, I'm trying to find solvation energy of ions in water solving RHF with cosmo-model. However, I can't choose the right rsolv value for cosmo model. In literature, it is written 1.3 Angstrom for the van der Waals radius of water, but in the nwchem examples at the reference page (http://www.nwchem-sw.org/index.php/COSMO) it is 0.5. Does anyone have idea for the suitable rsolv value of water for nwchem? Thank you, YS Jho

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11:50:39 PM PDT - Tue, Aug 21st 2012
I think
I think he wanted to know what is correct value for water. ii.e. Which is correct rsolv value for water; 1.3 or 0.5 ?

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