<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Dear all:<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">I have some troubles when calculating CaF with HF and UHF method, and this will consequently influence the results of the related post-HF approaches. I use the version of Molpro 2015.1.8.<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Both HF and UHF can do optimization successfully and give reasonable results. However, when a set of internuclear separations R are given, the UHF can finish calculations with no computational errors but the final results are wrong, because the obtained potential curve is repulsive for CaF ground state. <o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">With HF method, reasonable results can be obtained only for the first R, and then the following error message present:<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">' Molecular orbitals read from record<SPAN style="mso-spacerun: yes"> </SPAN>2100.2<SPAN style="mso-spacerun: yes"> </SPAN>Type=RHF/CANONICAL (state 1.1)<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>Incorrect occupation. noc=<SPAN style="mso-spacerun: yes"> </SPAN>15<SPAN style="mso-spacerun: yes"> </SPAN>ncl=<SPAN style="mso-spacerun: yes"> </SPAN>15<SPAN style="mso-spacerun: yes"> </SPAN>nelec=<SPAN style="mso-spacerun: yes"> </SPAN>29<SPAN style="mso-spacerun: yes"> </SPAN>ms2= 1<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>ICLOS<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>1-<SPAN style="mso-spacerun: yes"> </SPAN>8<SPAN style="mso-spacerun: yes"> </SPAN>9<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>NOCC<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>1-<SPAN style="mso-spacerun: yes"> </SPAN>8<SPAN style="mso-spacerun: yes"> </SPAN>9<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">'<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">The input file for HF calculation reads<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>r=[25.0 18.0 ... ]<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>geometry={F;Ca,F,$r(l)}<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>basis=v5z; F=av5z<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">do l=1,#r<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>HF<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>e(1) = energy<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>method(1) = program<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>dip(1) = dmz<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>bond(1) = $r(l)<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>table,method,bond,e,dip<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">enddo<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">For UHF, the 'HF' is just replaced with 'UHF', the output data in units a.u. are:<SPAN style="mso-spacerun: yes"> </SPAN>.<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>METHOD<SPAN style="mso-spacerun: yes"> </SPAN>BOND<SPAN style="mso-spacerun: yes"> </SPAN>E<SPAN style="mso-spacerun: yes"> </SPAN>DIP<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>25.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9654195<SPAN style="mso-spacerun: yes"> </SPAN>-0.00017432<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>18.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9653928<SPAN style="mso-spacerun: yes"> </SPAN>-0.00069340<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>12.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9652089<SPAN style="mso-spacerun: yes"> </SPAN>-0.00390148<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>11.50<SPAN style="mso-spacerun: yes"> </SPAN>-775.9651646<SPAN style="mso-spacerun: yes"> </SPAN>-0.00469214<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>11.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9651097<SPAN style="mso-spacerun: yes"> </SPAN>-0.00568491<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>10.50<SPAN style="mso-spacerun: yes"> </SPAN>-775.9650412<SPAN style="mso-spacerun: yes"> </SPAN>-0.00694651<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>10.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9649553<SPAN style="mso-spacerun: yes"> </SPAN>-0.00857887<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>9.50<SPAN style="mso-spacerun: yes"> </SPAN>-775.9648472<SPAN style="mso-spacerun: yes"> </SPAN>-0.01069510<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>9.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9647107<SPAN style="mso-spacerun: yes"> </SPAN>-0.01349033<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>8.50<SPAN style="mso-spacerun: yes"> </SPAN>-775.9645376<SPAN style="mso-spacerun: yes"> </SPAN>-0.01720938<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>8.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9643176<SPAN style="mso-spacerun: yes"> </SPAN>-0.02216390<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>7.50<SPAN style="mso-spacerun: yes"> </SPAN>-775.9640366<SPAN style="mso-spacerun: yes"> </SPAN>-0.02871871<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>7.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9636746<SPAN style="mso-spacerun: yes"> </SPAN>-0.03732960<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>6.50<SPAN style="mso-spacerun: yes"> </SPAN>-775.9632006<SPAN style="mso-spacerun: yes"> </SPAN>-0.04848223<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>6.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9625529<SPAN style="mso-spacerun: yes"> </SPAN>-0.06287766<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>5.80<SPAN style="mso-spacerun: yes"> </SPAN>-775.9622145<SPAN style="mso-spacerun: yes"> </SPAN>-0.06969148<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>5.60<SPAN style="mso-spacerun: yes"> </SPAN>-775.9618031<SPAN style="mso-spacerun: yes"> </SPAN>-0.07716052<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>5.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9596775<SPAN style="mso-spacerun: yes"> </SPAN>-0.10355852<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>4.50<SPAN style="mso-spacerun: yes"> </SPAN>-775.9551436<SPAN style="mso-spacerun: yes"> </SPAN>-0.12986174<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>4.20<SPAN style="mso-spacerun: yes"> </SPAN>-775.9491519<SPAN style="mso-spacerun: yes"> </SPAN>-0.14710620<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>4.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.9423734<SPAN style="mso-spacerun: yes"> </SPAN>-0.15892108<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>3.90<SPAN style="mso-spacerun: yes"> </SPAN>-775.9376989<SPAN style="mso-spacerun: yes"> </SPAN>-0.16481988<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>3.80<SPAN style="mso-spacerun: yes"> </SPAN>-775.9318805<SPAN style="mso-spacerun: yes"> </SPAN>-0.17064276<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>3.75<SPAN style="mso-spacerun: yes"> </SPAN>-775.9284576<SPAN style="mso-spacerun: yes"> </SPAN>-0.17349700<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>3.70<SPAN style="mso-spacerun: yes"> </SPAN>-775.9246395<SPAN style="mso-spacerun: yes"> </SPAN>-0.17630598<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>3.60<SPAN style="mso-spacerun: yes"> </SPAN>-775.9156343<SPAN style="mso-spacerun: yes"> </SPAN>-0.18171688<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>3.50<SPAN style="mso-spacerun: yes"> </SPAN>-775.9044483<SPAN style="mso-spacerun: yes"> </SPAN>-0.18673182<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>3.40<SPAN style="mso-spacerun: yes"> </SPAN>-775.8905774<SPAN style="mso-spacerun: yes"> </SPAN>-0.19116755<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>3.20<SPAN style="mso-spacerun: yes"> </SPAN>-775.8522514<SPAN style="mso-spacerun: yes"> </SPAN>-0.19723968<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>3.00<SPAN style="mso-spacerun: yes"> </SPAN>-775.7944646<SPAN style="mso-spacerun: yes"> </SPAN>-0.19696011<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">The UHF optimization result is: <o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>R<SPAN style="mso-spacerun: yes"> </SPAN>E1<SPAN style="mso-spacerun: yes"> </SPAN>DIP1<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>3.73815213<SPAN style="mso-spacerun: yes"> </SPAN>-776.3297329<SPAN style="mso-spacerun: yes"> </SPAN>1.07225773<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">The HF optimization result is:<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>METHOD<SPAN style="mso-spacerun: yes"> </SPAN>BOND<SPAN style="mso-spacerun: yes"> </SPAN>E<SPAN style="mso-spacerun: yes"> </SPAN>DIP<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>HF-SCF<SPAN style="mso-spacerun: yes"> </SPAN>3.73818011<SPAN style="mso-spacerun: yes"> </SPAN>-776.3296065<SPAN style="mso-spacerun: yes"> </SPAN>1.06723713<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">How to solve such problems?<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Thank you!<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Dr. Shilin HOU<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Department of Physics, <o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Ocean University of China<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">238 Songling Road, Qingdao,<o:p></o:p></FONT></SPAN></P><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: "Calibri","sans-serif"; mso-bidi-font-size: 11.0pt; mso-ascii-theme-font: minor-latin; mso-fareast-font-family: ËÎÌå; mso-fareast-theme-font: minor-fareast; mso-hansi-theme-font: minor-latin; mso-bidi-font-family: "Times New Roman"; mso-bidi-theme-font: minor-bidi; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Shandong, 266100</SPAN>