Greetings,
As part of my research, I am interested in studying the magnetic properties of coordination polymers using the ORCA chemistry program package.
The main goal is to calculate the isotropic exchange constant J using the broken symmetry approach.
My question is related to the input file. What should I add exactly in order to obtain such parameters?
P.S: The calculation can be carried out with the hybrid B3LYP functional using Aldrich’s def2–TZVP basis.
Thanks in advance.
Hi,
These are the lines you generally need to add into the input in order to converge the sci to a broken-symmetry solution:
%scf
Flipspin {INTEGER} # the number of the atom center where you want the spin to be flipped
FinalMs {FLOAT} # the value of total Ms in the final spin state
end
Cheers
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