[DFTB-Plus-User] calculation of the onsite energy and the hopping parameter in a molecule

[n.salami at srbiau.ac.ir]

Dear dftb+ users,

Good time,

I need the hopping parameter and the onsite energy in the orthogonal 
basis set for a molecule in the tight binding method.
I have done the dftb calculation. So I have the elements of the overlap 
and Hamiltonian matrix in non orthogonal basis set. I have calculated 
S^(-1/2) to do the lowdin transformation. But its elements are complex 
numbers.

Thanks a lot in advance for your comment.

Kind Regards.
Nadia