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(1:N_states) = CI_electronic_energy(1:N_states) ! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion ! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator') END_PROVIDER