[DFTB-Plus-User] Error with C Atom for DFTB3 Calculations

[CHAUDHURI, SHAY (PGR)]

Hi,

I am trying to run some DFTB3/3ob calculations with DFTB+ but am getting a very bizarre "Unexpected end of data" error for the carbon atom in the HubbardDerivs{} part of the Hamiltonian{}. I've checked to make sure all brackets are paired and this error only seems to arise for carbon rather than hydrogen, nitrogen or oxygen. I have attached my input dftb_in.hsd file, my input geometry.gen file and the output dftb.out file, have I missed something very silly or is this a bug?

Many thanks,


Shay Chaudhuri


Ph.D. Student

Department of Chemistry

University of Warwick

Coventry, CV4 7AL, UK
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