program permut_mos implicit none integer :: mo1,mo2 integer :: i,j,k,l double precision :: mo_coef_tmp(ao_num_align,2) print*,'Which MOs would you like to change ?' read(5,*)mo1,mo2 print*,'' do i= 1,ao_num mo_coef_tmp(i,1) = mo_coef(i,mo1) mo_coef_tmp(i,2) = mo_coef(i,mo2) enddo do i = 1,ao_num mo_coef(i,mo1) = mo_coef_tmp(i,2) mo_coef(i,mo2) = mo_coef_tmp(i,1) enddo touch mo_coef call save_mos end