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Post by thanasis » Wed Mar 23, 2022 2:27 am
Hello,
I would like to do a curry calculation of a very large system (five Gd(III) ions). Fortunately, the system is isotropic, so block diagonalization of the Hamiltonian is a valid approach.
curry
Does ES do this, either automatically, or through an option?
Thanks!
Post by Stefan Stoll » Thu Jun 09, 2022 3:02 am
Unfortunately, this is not implemented. Please open an issue on EasySpin's GitHub repository, ideally including a minimal sample script.
Post by thanasis » Fri Jun 10, 2022 9:23 am
OK, I did so, hopefully correctly (I am new to github).
Post by Stefan Stoll » Thu Aug 11, 2022 8:24 am
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