X + COSMO
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?

Forum Vet
10:31:52 AM PST - Fri, Feb 16th 2018
Could you please post this to the github issue NWChem channel at
https://github.com/nwchemgit/nwchem/issues

Please provide an input file showing the problem

Thanks, Edo

Forum Vet
7:28:46 PM PST - Mon, Feb 19th 2018
I have tried the calculations with and without an entity X based on the input provided on Github using NWCHEM6.8 unchanged on both Ubuntu17.10 and macOS High Sierra 10.13.3(compiled on 10.13.2), and all can finish with results having definitely negligible differences.
I have put the log files on your GitHub topic.

Forum Vet
3:47:26 AM PST - Tue, Feb 20th 2018
I was told on Github that the input provided there missed group cosmo.
When it is added, the error can be reproduced with the entity X.


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