Re: [Wien] Where do one find spin orbit coupling contribution matrix

There is no such information. What you can do is switching off selectively the SO contribution for individual atoms. When you then compare your anisotropy energies, you can find out the contributions from different atoms. PS: In most cases it is trivial due to the heavy atom , when you

[Wien] Where do one find spin orbit coupling contribution matrix

Dear Users, after spin orbit calculation of MCA is finished, where can I get orbital contribution matrix to see which atoms of the system gives most of anisotropic energy. Best, T. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at