Pseudospectral Double Excitation Configuration Interaction. (Reannouncement withNew Availability Information)

摘要

We present a pseudospectral formulation of the single reference, closed shelldouble excitation configuration interaction method using a generator state self-consistent electron pair approach. The method scales as 0(n2N3), compared to the conventional scaling of 0(n2N4 + n3N3). In no case tested does the pseudospectral energy differ by more than 0.35 mhartree from the conventional result.