I need to save as much as possible from my calculations, in particular the HF Fock operator matrix elements, its eigenvalues and eigenvectors.
I’d also like to have the CI amplitudes and indexes of each excitation in a neat format like:
[i,j,… a,b,…, A], where i,j,… are indexes of occupied orbitals, a,b,… indexes of virtual ones and A is the amplitude of that determinant.
Is there a way to extract these from the calculation and write to disk?
Thanks a lot!