[DFTB-Plus-User] Spinpolarisation for elements in <matsci>, <pbc> sets

Krishna Mohan G.P. gpkmohan at yahoo.com
Sat Oct 6 05:14:43 CEST 2012


Dear DFTB-List,

I am trying to calculate some molecular properties of a Boron system with DFTB+.
And I wish to use "SpinPolarisation" in my calc but I found from the manual that
only the atom-set of {C,H,N,O,S,Si,Ni,Fe} provide "Spinconstants".

Does it meant that, I cant use "SpinPolarisation" for a compound of C,H,Boron? or 
say, for <matsci>,<pbc> set elements?

Many Thanks in advance,

KrishnaMohan G P 
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