[DFTB-Plus-User] analytical second derivative

[Benjamin Hourahine]

Dear ³£±PŽÚÃ÷,

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 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,

  B¨¢lint

--
Dr. B¨¢lint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/