[DFTB-Plus-User] example input for Multiplicity != 1
jhyapguru gurujhyap
jhyapguru at gmail.com
Fri Oct 12 21:05:52 CEST 2012
Hello,
I need to run a non-periodic calculation for a system in its triplet state
(spin = 1, spin multiplicity = 3). Can someone please provide me with an
example input or some directions? I tried the following set up (not sure if
this is right), but it failed execution with the following error.
**** Input ****
SpinPolarisation = Colinear {
UnpairedElectrons = 2
}
**** Error ****
ERROR!
-> Missing child: SpinConstants
Path: dftb_in/Hamiltonian/DFTB
Thanks in advance,
JhyapGuru
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