We present a pseudospectral formulation of the single reference, closed shell double excitation configuration interaction method using a generator state self-consistent electron pair approach. The method scales as O(n 2N3), compared to the conventional scaling of O(n 2N4 +n3N3). In no case tested does the pseudospectral energy differ by more than 0.35 mhartree from the conventional result.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry