Initial guess of the density matrix

Simone Piccinin piccini... at gmail.com
Thu Feb 11 21:12:30 CET 2010


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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