[DFTB-Plus-User] DFTB+ incorrect density in MD for water

[Bálint Aradi]

Dear Luca,

> On this subject, I noticed that the dftb.org website mentions the 
> "DampXHExponent" variable in the 3ob parameter page, which I assume
> is the HCorrection/Damping option you are talking about, as the
> exponent is the same (4.00). Is this correct? Could it be worth
> updating either the manual or more likely the website to avoid
> confusion? I could not find the "DampXHExponent" keyword in the 22.1
> manual, so I assume that keyword has been superseded by HCorrection.

Thanks, that was a remnant from the old syntax. I've fixed the
information on the website:

https://dftb.org/parameters/download/3ob/3ob-3-1-cc

Best regards,

Bálint


--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

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