[DFTB-Plus-User] TD-LC-DFTB

[toufik esssakhri]

Thank you,
When approximately will be available the next release?

Regards

________________________________
De : DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> de la part de Ben Hourahine via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
Envoyé : jeudi 9 avril 2020 21:54
À : dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc : Ben Hourahine <benjamin.hourahine at strath.ac.uk>
Objet : Re: [DFTB-Plus-User] TD-LC-DFTB

Hello Toufik,


yes this will be in the next release, not the 19.1 from last year.


Regards


Ben


On 09/04/2020 18:36, toufik esssakhri via DFTB-Plus-User wrote:

Dear DFTB+ developers,

In your paper J. Chem. Theory Comput. 2017, 13, 1737 youapply TD-LC-DFTB for some organic molecules.

Is long-range corrected TD-DFTB method still only implemented in the development branch of the DFTB+program?

I try to use it in 19.1 version, I get the following error

“Range separated calculations not currently implemented for linear response”

Best Regards,

Toufik




_______________________________________________
DFTB-Plus-User mailing list
DFTB-Plus-User at mailman.zfn.uni-bremen.de<mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmailman.zfn.uni-bremen.de%2Fcgi-bin%2Fmailman%2Flistinfo%2Fdftb-plus-user&data=02%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C24f43eaad072400285a608d7dcac9b94%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637220506210195260&sdata=E6bLLs3ZONR%2BaJ2lB%2Fe%2BqqDXMsCwO3GSKqwYli956VY%3D&reserved=0


--
        Dr.  B.  Hourahine,  Senior  lecturer
            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<mailto:benjamin.hourahine at strath.ac.uk>

The  Department is  a partner  in SUPA,  the Scottish
            Universities Physics Alliance

The University  of Strathclyde  is a  charitable body,
       registered in Scotland, number SC015263
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20200410/15d0ab93/attachment.htm>