BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ] implicit none BEGIN_DOC ! E0 in the denominator of the PT2 END_DOC pt2_E0_denominator(:) = CI_electronic_energy(:) ! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion ! pt2_E0_denominator(:) = barycentric_electronic_energy(:) call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator') END_PROVIDER