[DFTB-Plus-User] Fitting Potentials

[Goldman, Nir]

Hi Kenneth,

I recently fit a repulsion potential for carbon under high pressure (see attached). Hope this helps.

Best,

Nir Goldman
--
Nir Goldman
Chemical Sciences Division, PLS
Lawrence Livermore National Laboratory
P.O. Box 808, L-288
Livermore, CA 94551-0808
Phone: (925) 422-3994
Fax: (925) 424-3281
https://www-pls.llnl.gov/?url=about_pls-scientific_staff-goldman_n

From: Kenneth Kgatwane <kgatwanek at gmail.com<mailto:kgatwanek at gmail.com>>
Reply-To: User list for DFTB+ related questions <dftb-plus-user at dftb-plus.info<mailto:dftb-plus-user at dftb-plus.info>>
To: "dftb-plus-user at dftb-plus.info<mailto:dftb-plus-user at dftb-plus.info>" <dftb-plus-user at dftb-plus.info<mailto:dftb-plus-user at dftb-plus.info>>
Subject: [DFTB-Plus-User] Fitting Potentials

Hi, I am trying to fit potentials for B-MnO2 and I don't how.

I have read the manual and did the dftb plus recipe tutorial and I still don't know how to do it.

Regards,
Kenneth Kgatwane
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20120625/7fa410e7/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Goldman.DFTB_Carbon.JPCC.2011.pdf
Type: application/pdf
Size: 2054544 bytes
Desc: Goldman.DFTB_Carbon.JPCC.2011.pdf
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20120625/7fa410e7/attachment-0001.pdf>