diff --git a/src/fci_tc_bi/diagonalize_ci.irp.f b/src/fci_tc_bi/diagonalize_ci.irp.f index b6ec073f..df753449 100644 --- a/src/fci_tc_bi/diagonalize_ci.irp.f +++ b/src/fci_tc_bi/diagonalize_ci.irp.f @@ -39,7 +39,7 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2 print*,'*****' endif - psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) + psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states) E_tc = eigval_right_tc_bi_orth(1)