I’m interested in computing dipole moment gradients w.r.t. to nuclear coordinates. I’ve come across the
MintsHelper::dipole_grad(SharedMatrix D) method. I assume it takes a density matrix as argument, thus it returns the dipole moment gradient in the MO basis. Is this assumption correct? Also, does this method return the total dipole moment gradient or just the term that depends on the nuclear coordinates explicitly, i.e., I would still need to compute the response part?