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

[Benjamin Hourahine]

Hello Bernd,

You can get the same effect as removing shell dependence with:

C = {
-0.024 -0.024 -0.024 -0.024
     }

But there appears to be a bug present for gfn2 multipoles and spin polarization (investigating this now).

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bernd Goldfuss <goldfuss at uni-koeln.de>
Sent: 07 November 2022 09:27
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] DFTB+ with xTB, triplet structures, help

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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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