[DFTB-Plus-User] DFTB+ with xTB, triplet structures, help

[Amritpal ghumman]

Hi Bernd...

I am new user of DFTB+. You may try
 ShellResolvedSpin = YES

or

ShellResolvedSCC = Yes

With Best Regards
Amritpal Singh

On Mon, Nov 7, 2022 at 9:27 AM Bernd Goldfuss <goldfuss at uni-koeln.de> wrote:

> Dear DFTB+ developers,
> running DFTB+ with xTB for
> CH2 as a triplet:
>
> (...)
> Hamiltonian = xTB {
>     Method = "GFN2-xTB"
>    charge=0
>    SpinPolarisation = Colinear {
>      UnpairedElectrons = 2
>      RelaxTotalSpin = No
>      InitialSpins = {}
>    }
>    SpinConstants = {
>      H = {
> -0.064
>      }
>      C = {
> -0.024
>      }
>      ShellResolvedSpin = No
>    }
>
>    SCC = Yes
>
> (...)
>
> gives:
>
> ERROR!
> -> Unexpected end of data
> Path: dftbplusinput/Hamiltonian/xTB/
> SpinConstants/C
> Line: 55-57 (File: dftb_in.hsd)
>
> or without SpinConstants which are not needed in xTB(?)
> ERROR!
> -> Missing child: SpinConstants
>
> Do you have an advice?
>
> Many thanks
> Bernd
>
>
>
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