Could you list any programs that can do non-orthogonal CI please?


1 Answer 1


To start with, we do have:

  1. LUCIA, a Correlation Program, 2019, developed by Kähler and Olsen. Nonorthogonal internally contracted multi-configurational perturbation theory and Dynamic correlation for nonorthogonal reference states.
  2. Q-CHEM.
  3. GronOR: Massively parallel and GPU- accelerated non-orthogonal configuration interaction for large molecular systems.
  4. TURTLE, an Ab ignition VB/VBSCF Program, 1988-2000, developed by J. Verbeek, J. H. Langenberg, C. P. Byrman, F. Dijkstra, and J. H. van Lenthe.
  5. ... continue the list ...

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .