[DFTB-Plus-User] analytical second derivative

常盤広明 tokiwa at rikkyo.ac.jp
Wed Sep 25 20:25:24 CEST 2013


Dear Ben,

Thank you for your kind comment.

I have already used "numerical" Hessian in the
DFTB+ program.

But, the values are not enough adequate for my
porpose (TS search on flat potential).

Regards,


2013/9/26 Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>:
> Dear 常盤広明,
>
> Numerical Hessian evaluation is however implemented, see Drivers
> in the manual.
>
> Regards
>
> Ben
>
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
>   Strathclyde 2012 THE Awards UK University of the Year
>
>    The University of Strathclyde is a charitable body,
>         registered in Scotland, number SC015263
> ________________________________________
> From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] on behalf of Bálint Aradi [balint.aradi at bccms.uni-bremen.de]
> Sent: 25 September 2013 16:44
> To: User list for DFTB+ related questions
> Subject: Re: [DFTB-Plus-User] analytical second derivative
>
> Dear 常盤広明,
>
>> In this version analytical Hessian has not yet available?
>
> No, unfortunately, it is not.
>
>   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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