[CP2K:2546] Initial guess of the density matrix

Jörg Saßmannshausen jorg.sassm... at strath.ac.uk
Thu Feb 11 20:53:14 UTC 2010

Dear Simone,

I am currently tackling a similar problem but with a different TM. My approach 
to the problem is to run a broken symmetry single point calculation. So I fix 
the spin of each TM (say up and down), write out the individual MOs and then 
calculate the overall molecule by assembling the individual MOs. 
However, I am not using cp2k for that. I too would be interested if that can 
be done with cp2k (broken symmetry).

Not a solution, but maybe a direction where to go?



On Donnerstag 11 Februar 2010 Simone Piccinin 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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J�rg Sa�mannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
G1 1XL

email: jorg.sassm... at strath.ac.uk
web: http://sassy.formativ.net

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