[DFTB-Plus-User] analytical second derivative

Benjamin Hourahine benjamin.hourahine at strath.ac.uk
Wed Sep 25 20:17:38 CEST 2013

Dear ³£±PŽÚÃ÷,

Numerical Hessian evaluation is however implemented, see Drivers
in the manual.



      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

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From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] on behalf of B¨¢lint 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 ³£±PŽÚÃ÷,

> In this version analytical Hessian has not yet available?

No, unfortunately, it is not.

  Best regards,


Dr. B¨¢lint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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