I am working on a large Fe complex with doublet LS and sextet HS with an intermediate spin of quartet. I want to find the Spin Orbit Coupling. PYSOC does not work for this. Please suggest some other code or software.
Hey Soumyadip Ray ,
do have given orca a try? You can get it at https://orcaforum.kofo.mpg.de/app.php/portal
There are two tutorial website:
https://sites.google.com/site/orcainputlibrary/home
https://www.orcasoftware.de/tutorials_orca/
Good luck and regards,
Conrad
Alessandro Rizzo I think the input which you have given is not working.
Dear Soumyadip Ray,
I apologize for issues you may have encountered with the previous input example. Yes better alternative is software, ORCA, for your spin-orbit coupling (SOC) calculations. ORCA provides a more user-friendly interface and has extensive support for transition metal complexes.
Here a possible example for a starting point with an input file for a spin-orbit coupling calculation using ORCA for an Fe complex in doublet and quartet states:
=================================
! RKS B3LYP def2-SVP ECP{def2-TZVP} SO
! TDA Grid5 FinalGrid6
%method
mult 2 ; doublet state
mult 4 ; quartet state
end
%scf
maxiter 200
end
* xyz 0 1
Fe 0.00000000 0.00000000 0.00000000
... ; insert the rest of your Fe complex geometry
*
=================================
Replace the "..." with the rest of your Fe complex geometry, and adjust the methods and basis sets according to your specific system. The example input file above uses the B3LYP functional, the def2-SVP basis set, and the def2-TZVP effective core potential for the spin-orbit coupling calculation. Please let me know. Good luck!
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