From NWChem
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Just Got Here
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| 12:44:05 PM PST - Sat, Feb 4th 2012 |
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Hi all,
I was really happy to see some of the bugs related to the COSMO module addressed in the recent software release. As a result, I am now looking to NWCHEM to perform some COSMO calculations. That being the case, please forgive my ignorance on the subject, as I haven't really used NWCHEM for this before. Questions.
(1) I am not sure what exactly cosmo.xyzq is telling me. I presume this is the vertices of a COSMO mesh, with the corresponding screening charge. Is this correct? If it is, this is very cool. This could be post-processed to obtain a sigma-curve, which I'm really interested in.
(2) Assuming (1) is correct, is there anyway to increase/decrease the resolution of the COSMO mesh?
Thanks in advance guys.
Patrick
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