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

jhyapguru gurujhyap jhyapguru at gmail.com
Fri Oct 12 21:05:52 CEST 2012


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 ****
-> Missing child: SpinConstants
Path: dftb_in/Hamiltonian/DFTB

Thanks in advance,
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