Initial guess of the density matrix
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.
CNR-IOM Democritos (Trieste)
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