| 5:01:03 AM PDT - Fri, Aug 22nd 2014 |
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Hello All,
Returned to producing ESP/RESP charges with NWChem, last time was with version 4.7. I noticed I get a new column of charges now (6.4 dev), RESP2. From the source I could only deduce that it's some sort of "second stage RESP" (with hints of an existing RESP3 as well).
Any documentation/link/article available on what, exactly, RESP2 charges are would be highly appreciated! Of course, also any anecdotes about how they compare in practice to the standard RESP charges would be useful.
Cheers,
Mikael J.
http://www.iki.fi/~mpjohans
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