X + COSMO


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Gets Around
6:40:17 AM PST - Fri, Feb 16th 2018
Hi,

In the latest versions NWChem in the src\solvation\cosmo_def_radii.F file appeared:

         if(.not.geom_tag_to_element(aname, symb, elem, atn)) 
     +     call errquit('cosmo def radii:cannot resolve tag'
     +                  //aname, 0,0)


This entry does not allow working with dummy points (X) in COSMO.
I deleted this entry. It seems to me that the program works correctly.
Could you fix it?