[DFTB-Plus-User] triplet excitations

[Mat Toliday]

Ooops, 
I misread the manual:

"Symmetry Specifies the spin symmetry of the excited states being computed: “singlet”, “triplet”or “both”.  This tag is only applicable for spin restricted calculation. For calculations in the “triplet” or “both” cases ,SpinConstants must be supplied (see p. 34)"

I think you need to set spin_polarisation = {}, but keep the spin constants. That seems to be what the manual suggests.
Mat




On Friday, 28 February 2020, 12:41:52 CET, toufik esssakhri via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> wrote: 






Yeah Ido, the same input works for singlet and doesn't work for triplet

spi block :



  SpinPolarisation = Colinear { 
    UnpairedElectrons = 0


    RelaxTotalSpin = Yes


  }


  SpinConstants = {


    ShellResolvedSpin = Yes


    C = { -0.0306  -0.0251  -0.0251  -0.0255 }


    F = { -0.0370  -0.0312  -0.0312  -0.0299 }


  }



Taoufik







________________________________ 
De : DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> de la part de Mat Toliday via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
Envoyé : vendredi 28 février 2020 12:33
À : toufik esssakhri via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc : Mat Toliday <djlets2004 at yahoo.co.uk>
Objet : Re: [DFTB-Plus-User] triplet excitations 
 






Hello,


Have you set the spin to collinear and provided spin constants for your atoms?

Mat








On Friday, 28 February 2020, 12:28:40 CET, toufik esssakhri via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> wrote: 










Dear all,




I want to run calculation for triplet excitations, here is the Casida block



  Casida{

    Symmetry = triplet


    NrOfExcitations = 100


    StateOfInterest = 1


    WriteTransitions = Yes


    WriteTransitionDipole = Yes


  }



I got the following error:


-> The following 1 node(s) have been ignored by the parser:

(1)


Path: dftb_in/ExcitedState/Casida/Symmetry


Line: 38-38 (File: dftb_in.hsd)






PS: It works for triplet excitations

Regards,

Taoufik



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