[DFTB-Plus-User] Calculating single atom (such as H, C, N, ...)

김연준 ycute11 at kaist.ac.kr
Fri Mar 25 07:49:58 CET 2016

I have questions about how to calculate the energy of single atom using DFTB+.Currently I'm using DFTB1.2.2 program with 3ob-3-1 parameter set.1) The energy of the hydrogen atom is not -0.5 hartree(As I remember, around -0.2 hartree), and for proton, not 0 hartree(positive value).Is it okay to accept those values?2) For carbon and nitrogen single atom, the spin-polarization option should be set.Is it enough to just set the number of unpaired electrons?I'm wondering which keywords should be used to obtain the most accurate results for single atoms.Thanks a lot!Sincerely,Yeonjoon
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