The conventional external pair functions are augmented by terms of the form

This ansatz is orbital invariant (i.e., the same results are obtained with canonical or localized orbitals), but it often suffers from geminal basis set superposition errors. Furthermore, singularities may occur in the zeroth-order Hamiltonian, in particular for larger systems. Therefore, this ansatz is normally not recommended.

molpro@molpro.net 2018-09-25