<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Dear Lijun:<DIV><BR class="khtml-block-placeholder"></DIV><DIV>may I suggest that you make a step back and answer yourself your own question?</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Are molecular orbitals in diamagnetic materials singly or doubly occupied .?...</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>hint. here is an excerpts from <A href="http://en.wikipedia.org/wiki/Diamagnetism">http://en.wikipedia.org/wiki/Diamagnetism</A></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"> ... Materials that are said to be diamagnetic are those which are usually considered by non-physicists as "non magnetic" ...</SPAN></FONT></DIV><DIV><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><BR class="khtml-block-placeholder"></SPAN></FONT></DIV><DIV><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><BR class="khtml-block-placeholder"></SPAN></FONT></DIV><DIV>SB</DIV><DIV><BR><DIV><DIV>On Sep 26, 2006, at 9:33 AM, Lijun Zhang wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV>Dear all,</DIV> <DIV> </DIV> <DIV>I want to perform the phonon calculations of ZnF2, which is diamagnetic.</DIV> <DIV>Should I think of spin polarization?</DIV> <DIV> </DIV> <DIV>Best regards</DIV> <DIV> </DIV> <DIV>Lijun Zhang</DIV> <DIV>National Lab of Superhard Materials<BR>Jilin University<BR>Changchun,130012<BR>P.R.China<BR>Email: <A href="mailto:lijun_physics@yahoo.com.cn">lijun_physics@yahoo.com.cn</A></DIV><DIV> <BR class="khtml-block-placeholder"></DIV><HR size="1"><A href="http://music.yahoo.com.cn/?source=mail_mailbox_footer" target="blank"> Mp3疯狂搜-新歌热歌高速下 </A> </BLOCKQUOTE></DIV><BR><DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; 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