[DFTB-Plus-User] triplet excitations

[toufik esssakhri]

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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