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Spin expectation values

Posted: Fri Jun 07, 2019 11:54 pm
by Macgomes
Hello everyone,,

I was wondering if there is a way to extract the spin expectation values of a multielectron system starting from a description of its Sys.S and Sys.ee.
showbox.bio/ tutuapp.uno/ vidmate.vet/
I suppose that since ES carries out a full matrix calculation the information must be somewhere in there. Do I understand this correctly?

Thanks in advance!

Re: Spin expectation values

Posted: Wed Aug 07, 2019 10:24 pm
by Stefan Stoll
This should be possible with EasySpin. What exactly do you want to calculate? <S1z+S2z> for each eigenstate of the system? Please clarify.