Self Interaction Error quantificiation

Hi PSi4 community,

I remember that PSI4 provides a module to quantify self interaction error, called orbital many-electron self-interaction error, and actually used for my publication.
But that feature is missing in the current version?
I couldn’t find this in the current manual.


I’m not aware of any self-interaction quantification in Psi. We have some tools that can help analyze this, but I’m not familiar with their use.

There is no one way to quantify self-interaction error for a general computation. If you can describe what the self-interaction quantification procedure was, I can look again to see if I can find anything, but I’m doubtful.

Some methods exist for quantifying and removing self-interaction error in the literature, but they tend to be very costly and also have very bad side effects, see our paper

Usually the best one can do is look at functionals with a varying amount of exact exchange to see how your property changes. If it is very sensitive to the presence of exact exchange, self-interaction error may play a significant role.