On
http://nwchemgit.github.io/index.php/COSMO
which hasn't been updated since 2011, it says that
[rsolv <real rsolv default 0.00>]
and later in the page it says
Quote:
"Rsolv" is a parameter used to define the solvent accessible surface. See the original reference of Klamt and Schuurmann for a description. The default value is 0.00 (in angstroms).
However, brief testing indicates that while this was true in e.g. nwchem 6.1 and 6.1.1 (and presumably earlier versions) in nwchem 6.3. the default is now 0.5 Ångström.
Is this just a case of the manual lagging behind?
There's nothing about the changed default on http://nwchemgit.github.io/index.php/NWChem_6.2 and I can't find any release notes in the sources.
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