I am extracting J and K matrices from psi4 using JK build. I am using SCF type ‘DF’. Fock matrix constructed from these extracted J and K matrices is not matching with the fock I am directly getting from psi4 using wfn.Fa(). Kindly suggest where could be the possible error or I am missing something in the calculations.
You are missing the core Hamiltonian contribution to the Fock matrix
H_core has been added. But still it is not same.