New derivation of the Waller–Hartree–Fock spatial wave function
Ruben Pauncz · International Journal of Quantum Chemistry · 1984
Abstract A new derivation is given for the Waller–Hartree–Fock double‐determinantal spatial wave function. One starts from the single‐determinant wave function in which a orbitals are doubly occupied, and decomposes it into a sum of products of spatial and spin functions. The spatial product of the first genealogical spin eigenfunction is a double‐determinantal function. The derivation is based on the simple form of U1ƒ(P) when the representation matrix is obtained from the genealogical spin eigenfunction.