Recent content by squealer

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.

Thanks for the reply. What are the VQZ/V5Z sets ? Are these orthogonal sets of functions ?

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...