[DFTB-Plus-User] triplet excitations

Mat Toliday djlets2004 at yahoo.co.uk
Fri Feb 28 12:33:46 CET 2020


 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:  
 
  #yiv4778556635 P {margin-top:0;margin-bottom:0;}Dear all,
I want to run calculation fortriplet 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 fortriplet excitations

Regards,Taoufik
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