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

[Jan M. Knaup]

Dear JhyapGuru,

the error message tells you the problem:


> ERROR!
> -> Superfluous data found.
> Path: dftb_in/Hamiltonian/DFTB/SpinConstants/S


In your input you specify spin constants for S, but your input geometry
apparently does not contain S. If you comment out the sulphur spin
constants block in your input, it should work fine. By default DFTB+ aborts
if it encounters redundant or unused inputs, in order to prevent mistyped
parameters from being replaced with default values without the user
noticing.

Best,
Jan

Jan M. Knaup                      | Fon +49-(0)421-218-62351
Dipl. Phys. Dr. rer. nat.         | Fax +49-(0)421-218-62770
Universität Bremen - BCCMS        |
Am Fallturm 1                     | Jan.Knaup at bccms.uni-bremen.de
28359 Bremen                      | JanKnaup at gmail.com
Germany                           | www.bccms.uni-bremen.de
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