Dear Gabriele,<br>Thanks for your answer. We neglect d and f orbitals. But we faced with this error:<br><br>"%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from check_stop_now : error #         1<br>
     check_stop not initialized<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>Thanks again for your help.<br><br>Mohsen Modarresi<br><br>