An Aufbau Ansatz for geminal functional theory.
We generalize antisymmetric geminal products to more than just one generating geminal using an Aufbau Ansatz similar to the Hartree-Fock theory. Investigation of Li-, Be, B+, LiH, BeH+, and He2 shows a very high recovery of electron-correlation energy using this Aufbau Ansatz. The method is inherently multideterminantal and insensitive to symmetry problems. The computational complexity is en par with configuration interaction of singles and doubles.
Rinderspacher
B Christopher
BC
Department of Chemistry, The University of Georgia, Athens, Georgia 30602, USA.
Schreiner
Peter R
PR