DF-JK wK was recently fixed in Psi4 through this PR and we now have all of the technology to make a nice tutorial of this. This is a nice example of the chain rule in quantum chemistry and how these things are approached.
Gist can be found here. All it needs is a coat of paint and additional documentation. Any volunteers?
DF-JK wK was recently fixed in Psi4 through this PR and we now have all of the technology to make a nice tutorial of this. This is a nice example of the chain rule in quantum chemistry and how these things are approached.
Gist can be found here. All it needs is a coat of paint and additional documentation. Any volunteers?