Initial guess of the density matrix

marci marc... at pci.uzh.ch
Thu Feb 11 22:41:10 CET 2010



On Feb 11, 9:12 pm, Simone Piccinin <piccini... at gmail.com> wrote:
> Dear CP2K users,
>
> I'm studying a large molecule containing 4 Ru atoms. These are
> arranged as to form two pairs. I'd like to study the molecule in a
> singlet state, and see if the coupling within each pair is
> ferromagnetic (FM) or antiferromagnetic (AF). Is there a way in
> quickstep to guide the scf cycle toward the FM or AF solution, for
> example through an appropriate initial guess of the density matrix?
>
> Thanks for your help.
>
> Best wishes,
>
> Simone Piccinin
> CNR-IOM Democritos (Trieste)



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