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Dear Dr. Hou,
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</div>
<div class="">I’m not sure if this is the problem, but starting from long range and working inwards is sometimes not the best idea for ionic molecules. Also for open shell systems, often one should really completely specify the wavefunction using occ, closed,
and wf directives. See my example below.</div>
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<div class="">regards,</div>
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</div>
<div class="">-Kirk</div>
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</div>
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</div>
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</div>
<div class="">
<div class="">***, CaF</div>
<div class="">memory,100,m</div>
<div class=""><br class="">
</div>
<div class="">print orbitals</div>
<div class=""><br class="">
</div>
<div class="">basis={</div>
<div class="">default,vdz</div>
<div class="">F=avdz</div>
<div class="">}</div>
<div class=""><br class="">
</div>
<div class="">r=[3.0,3.2,3.4,3.5,3.6,3.7,3.75,3.8,3.9,4.0]</div>
<div class=""><br class="">
</div>
<div class="">geom={</div>
<div class="">Ca</div>
<div class="">F 1 r(i)}</div>
<div class=""><br class="">
</div>
<div class="">do i=1,#r</div>
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</div>
<div class="">{hf;occ,9,3,3;closed,8,3,3;wf,29,1,1}</div>
<div class="">eval(i)=energy</div>
<div class=""><br class="">
</div>
<div class="">enddo</div>
<div class=""><br class="">
</div>
<div class="">table,r,eval</div>
<div class="">digit,2,7</div>
<div class="">---</div>
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</div>
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</div>
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</div>
<div>
<blockquote type="cite" class="">
<div class="">On Nov 16, 2016, at 4:28 AM, 侯世林 <<a href="mailto:slhou@ouc.edu.cn" class="">slhou@ouc.edu.cn</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Dear all:<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">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 class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">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 class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">With HF method, reasonable results can be obtained only for the first R, and then the following error message present:<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">' Molecular orbitals read from record<span style="mso-spacerun: yes" class="">
</span>2100.2<span style="mso-spacerun: yes" class=""> </span>Type=RHF/CANONICAL (state 1.1)<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>Incorrect occupation. noc=<span style="mso-spacerun: yes" class="">
</span>15<span style="mso-spacerun: yes" class=""> </span>ncl=<span style="mso-spacerun: yes" class="">
</span>15<span style="mso-spacerun: yes" class=""> </span>nelec=<span style="mso-spacerun: yes" class="">
</span>29<span style="mso-spacerun: yes" class=""> </span>ms2= 1<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>ICLOS<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>1-<span style="mso-spacerun: yes" class=""> </span>8<span style="mso-spacerun: yes" class="">
</span>9<span style="mso-spacerun: yes" class=""> </span>3<span style="mso-spacerun: yes" class="">
</span>3<span style="mso-spacerun: yes" class=""> </span>0<span style="mso-spacerun: yes" class="">
</span>0<span style="mso-spacerun: yes" class=""> </span>0<span style="mso-spacerun: yes" class="">
</span>0<span style="mso-spacerun: yes" class=""> </span>0<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>NOCC<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>1-<span style="mso-spacerun: yes" class=""> </span>8<span style="mso-spacerun: yes" class="">
</span>9<span style="mso-spacerun: yes" class=""> </span>3<span style="mso-spacerun: yes" class="">
</span>3<span style="mso-spacerun: yes" class=""> </span>0<span style="mso-spacerun: yes" class="">
</span>0<span style="mso-spacerun: yes" class=""> </span>0<span style="mso-spacerun: yes" class="">
</span>0<span style="mso-spacerun: yes" class=""> </span>0<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">'<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">The input file for HF calculation reads<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span><span style="mso-spacerun: yes" class=""> </span><o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>r=[25.0 18.0 ... ]<span style="mso-spacerun: yes" class="">
</span><o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>geometry={F;Ca,F,$r(l)}<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>basis=v5z; F=av5z<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">do l=1,#r<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>HF<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>e(1) = energy<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>method(1) = program<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>dip(1) = dmz<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>bond(1) = $r(l)<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>table,method,bond,e,dip<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">enddo<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">For UHF, the 'HF' is just replaced with 'UHF', the output data in units a.u. are:<span style="mso-spacerun: yes" class="">
</span>.<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>METHOD<span style="mso-spacerun: yes" class="">
</span>BOND<span style="mso-spacerun: yes" class=""> </span>E<span style="mso-spacerun: yes" class="">
</span>DIP<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>25.00<span style="mso-spacerun: yes" class=""> </span>-775.9654195<span style="mso-spacerun: yes" class="">
</span>-0.00017432<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>18.00<span style="mso-spacerun: yes" class=""> </span>-775.9653928<span style="mso-spacerun: yes" class="">
</span>-0.00069340<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>12.00<span style="mso-spacerun: yes" class=""> </span>-775.9652089<span style="mso-spacerun: yes" class="">
</span>-0.00390148<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>11.50<span style="mso-spacerun: yes" class=""> </span>-775.9651646<span style="mso-spacerun: yes" class="">
</span>-0.00469214<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>11.00<span style="mso-spacerun: yes" class=""> </span>-775.9651097<span style="mso-spacerun: yes" class="">
</span>-0.00568491<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>10.50<span style="mso-spacerun: yes" class=""> </span>-775.9650412<span style="mso-spacerun: yes" class="">
</span>-0.00694651<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>10.00<span style="mso-spacerun: yes" class=""> </span>-775.9649553<span style="mso-spacerun: yes" class="">
</span>-0.00857887<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>9.50<span style="mso-spacerun: yes" class=""> </span>-775.9648472<span style="mso-spacerun: yes" class="">
</span>-0.01069510<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>9.00<span style="mso-spacerun: yes" class=""> </span>-775.9647107<span style="mso-spacerun: yes" class="">
</span>-0.01349033<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>8.50<span style="mso-spacerun: yes" class=""> </span>-775.9645376<span style="mso-spacerun: yes" class="">
</span>-0.01720938<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span><span style="mso-spacerun: yes" class=""> </span>8.00<span style="mso-spacerun: yes" class="">
</span>-775.9643176<span style="mso-spacerun: yes" class=""> </span>-0.02216390<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>7.50<span style="mso-spacerun: yes" class=""> </span>-775.9640366<span style="mso-spacerun: yes" class="">
</span>-0.02871871<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>7.00<span style="mso-spacerun: yes" class=""> </span>-775.9636746<span style="mso-spacerun: yes" class="">
</span>-0.03732960<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>6.50<span style="mso-spacerun: yes" class=""> </span>-775.9632006<span style="mso-spacerun: yes" class="">
</span>-0.04848223<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>6.00<span style="mso-spacerun: yes" class=""> </span>-775.9625529<span style="mso-spacerun: yes" class="">
</span>-0.06287766<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>5.80<span style="mso-spacerun: yes" class=""> </span>-775.9622145<span style="mso-spacerun: yes" class="">
</span>-0.06969148<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>5.60<span style="mso-spacerun: yes" class=""> </span>-775.9618031<span style="mso-spacerun: yes" class="">
</span>-0.07716052<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>5.00<span style="mso-spacerun: yes" class=""> </span>-775.9596775<span style="mso-spacerun: yes" class="">
</span>-0.10355852<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>4.50<span style="mso-spacerun: yes" class=""> </span>-775.9551436<span style="mso-spacerun: yes" class="">
</span>-0.12986174<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>4.20<span style="mso-spacerun: yes" class=""> </span>-775.9491519<span style="mso-spacerun: yes" class="">
</span>-0.14710620<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>4.00<span style="mso-spacerun: yes" class=""> </span>-775.9423734<span style="mso-spacerun: yes" class="">
</span>-0.15892108<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>3.90<span style="mso-spacerun: yes" class=""> </span>-775.9376989<span style="mso-spacerun: yes" class="">
</span>-0.16481988<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>3.80<span style="mso-spacerun: yes" class=""> </span>-775.9318805<span style="mso-spacerun: yes" class="">
</span>-0.17064276<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>3.75<span style="mso-spacerun: yes" class=""> </span>-775.9284576<span style="mso-spacerun: yes" class="">
</span>-0.17349700<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>3.70<span style="mso-spacerun: yes" class=""> </span>-775.9246395<span style="mso-spacerun: yes" class="">
</span>-0.17630598<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>3.60<span style="mso-spacerun: yes" class=""> </span>-775.9156343<span style="mso-spacerun: yes" class="">
</span>-0.18171688<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>3.50<span style="mso-spacerun: yes" class=""> </span>-775.9044483<span style="mso-spacerun: yes" class="">
</span>-0.18673182<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>3.40<span style="mso-spacerun: yes" class=""> </span>-775.8905774<span style="mso-spacerun: yes" class="">
</span>-0.19116755<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>3.20<span style="mso-spacerun: yes" class=""> </span>-775.8522514<span style="mso-spacerun: yes" class="">
</span>-0.19723968<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>UHF-SCF<span style="mso-spacerun: yes" class="">
</span>3.00<span style="mso-spacerun: yes" class=""> </span>-775.7944646<span style="mso-spacerun: yes" class="">
</span>-0.19696011<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">The UHF optimization result is:
<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>R<span style="mso-spacerun: yes" class=""> </span>E1<span style="mso-spacerun: yes" class="">
</span>DIP1<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class="">
</span>3.73815213<span style="mso-spacerun: yes" class=""> </span>-776.3297329<span style="mso-spacerun: yes" class="">
</span>1.07225773<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">The HF optimization result is:<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>METHOD<span style="mso-spacerun: yes" class="">
</span>BOND<span style="mso-spacerun: yes" class=""> </span>E<span style="mso-spacerun: yes" class="">
</span>DIP<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class=""><span style="mso-spacerun: yes" class=""> </span>HF-SCF<span style="mso-spacerun: yes" class="">
</span>3.73818011<span style="mso-spacerun: yes" class=""> </span>-776.3296065<span style="mso-spacerun: yes" class="">
</span>1.06723713<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">How to solve such problems?<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Thank you!<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Dr. Shilin HOU<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><o:p class=""><font face="Calibri" class=""> </font></o:p></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Department of Physics,
<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">Ocean University of China<o:p class=""></o:p></font></span></div>
<div style="margin: 0cm 0cm 0pt;" class=""><span lang="EN-US" class=""><font face="Calibri" class="">238 Songling Road, Qingdao,<o:p class=""></o:p></font></span></div>
<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: 宋体; 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" class="">Shandong,
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