Thanks. I think the problem might be the basis set. Because, my multi-electron wavefunction is a sum of determinants of 1-electron wavefunctions, so the hartree-fock part plus the correlation, i should be getting in theory.
Clarifications:
1) I need to calculate the energy splittings between the ground state and the first excited electronic states for Z < 10. I diagonalize the multi-electron hamiltonian in a truncated multi-electron space.
2) I use the spherical harmonics of the hydrogen atom exact solution for a...
Hi,
I running a full CI calculation for low Z elements (up to Ne) in order to obtain the lowest lying electronic energy levels.
I can't seem to get correct results even though I'm using 1-electron states from first 4-6 electron shells. I am also using singly and doubly excited...