Single determinant basis set for the non-relativistic electronic Schr?dinger equation using the coupling strength parameter generalized Brillouin theorem

摘要

The Brillouin theorem has been generalized for the coupling strength parameter (a) extended non-relativistic electronic Hamiltonian (H_?+H_(ne)+aH_(ee)). The mathematical case a=0 generates an orto-normalized set of single Slater determinants which can be used as basis set for configuration interactions (CI) calculations for the physical case a=1, removing the known restriction by the original Brillouin theorem and opening a new way to practice.