| 10:55:55 AM PDT - Mon, Jul 16th 2012 |
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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 amDear 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://nwchemgit.github.io/index.php/COSMO) it is 0.5.
Does anyone have idea for the suitable rsolv value of water for nwchem?
Thank you,
YS Jho |