[DFTB-Plus-User] Hydrogen deviation term

[Bálint Aradi]

Hi Zack,

> I came across a paper (The SCC-DFTB method and its application to biological systems) Theor Chem Acc (2006) 116: 316-325 that talks about the pros and cons of DFTB and different ways of correcting some approximations.  Equation 14 has me stumped; basically we can improve accuracy by optimizing the gamma function (Gamma = 1/R -S) where S is an exponentially decaying short range element.  For hydrogen it is possible to throw in this additional term f(αβ) that affects S.  I've searched, and I cannot find what f(αβ) should be!
> I'll take any ideas anyone has!  Thank you all!

  See the DampXH keyword in the DFTB+ manual and the reference cited there.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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