# Full CI calculation for H3+ molecule { 1 1 H 0.000000000000 0.952627944163 0.000000000000 H 0.825000000000 -0.476313972081 0.000000000000 H -0.825000000000 -0.476313972081 0.000000000000 units bohr symmetry c2v no_reorient } set { basis cc-pVDZ reference rhf molden_write true # Write a molden file num_dets_print -1 # Print All Determinants } set { reference_sym 0 num_roots 2 } thisenergy = energy('fci')