subroutine huckel_guess implicit none BEGIN_DOC ! Build the MOs using the extended Huckel model END_DOC integer :: i,j double precision :: tmp_matrix(ao_num_align,ao_num),accu double precision :: c character*(64) :: label mo_coef = ao_ortho_lowdin_coef TOUCH mo_coef label = "Guess" call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, & size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),label) TOUCH mo_coef c = 0.5d0 * 1.75d0 do j=1,ao_num do i=1,ao_num if (i/=j) then Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral(i,i) + & ao_mono_elec_integral(j,j)) else Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j) endif enddo enddo TOUCH Fock_matrix_ao mo_coef = eigenvectors_fock_matrix_mo SOFT_TOUCH mo_coef call save_mos end