[DFTB-Plus-User] analytical second derivative

Jan Knaup janknaup at gmail.com
Wed Sep 25 17:06:46 CEST 2013

Dear Tokiwa-san,

DFTB+ does not offer analytical second derivatives. However, you can
numericlly calculate the Hessian matrix using the SecondDerivatives{}
driver. It is described in detail in the manual. Since the numerical
derivation is quite slow, I am not sure if this will be fast enough for a
transition state search.


Jan M. Knaup                      | Fon +49-(0)421-218-62351
Dipl. Phys. Dr. rer. nat.         | Fax +49-(0)421-218-62770
Universität Bremen - BCCMS        |
Am Fallturm 1                     | Jan.Knaup at bccms.uni-bremen.de
28359 Bremen                      | JanKnaup at gmail.com
Germany                           | www.bccms.uni-bremen.de

2013/9/25 常盤広明 <tokiwa at rikkyo.ac.jp>

> Dear DFTB+ developer:
> Hello,
> I try to determined transition states by using the DFTB calculations.
> So, I would like to calculate "analytical" second energy derivative
> (Hessian)
> by the DFTB method.
> Is it possible?
> Best Regards,
>                                   Hiroaki TOKIWA, Rikkyo University
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