[DFTB-Plus-User] example input for Multiplicity != 1

[Bálint Aradi]

On 10/12/2012 09:05 PM, jhyapguru gurujhyap wrote:
> Hello,
> 
> I need to run a non-periodic calculation for a system in its triplet
> state (spin = 1, spin multiplicity = 3). Can someone please provide me
> with an example input or some directions? I tried the following set up
> (not sure if this is right), but it failed execution with the following
> error.
> 
> **** Input ****
> SpinPolarisation = Colinear {
> UnpairedElectrons = 2
> }
> 
> **** Error ****
> ERROR!
> -> Missing child: SpinConstants
> Path: dftb_in/Hamiltonian/DFTB

 Currently you have to provide the spin coupling constants in
dftb_in.hsd. See the keyword SpinConstants in the manual.

  Best regards,

  Bálint

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


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