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<p>In principle they should agree. Is this block of the density matrix really corresponding to atom 1 and the corresponding spin?<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of 姜若诗 <ruoshijiang@sjtu.edu.cn><br>
<b>Sent:</b> Thursday, January 30, 2020 11:23 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] something about the density matrix</font>
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<p class="MsoNormal">Dear all, </p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">I have a question, below is the data of case.scf.</p>
<p class="MsoNormal">Why the trace of the density matrix is not consistent with the :QTL001, partial charges sphere of the d orbital(L = 2)? Did something wrong?</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Looking forward to your reply. Thank you.</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Regards,</p>
<p class="MsoNormal">Jasmine</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">-------------------------------------------------------------------------------------------------------------------------------------------</p>
<p class="MsoNormal">:POS001: ATOM -1 X,Y,Z = 0.75000 0.75000 0.50000 MULT= 4 ZZ= 28.000 Ni1</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"> LMMAX 16</p>
<p class="MsoNormal"> LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.4660 (RMT= 1.9800 )</p>
<p class="MsoNormal">:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ</p>
<p class="MsoNormal">:QTL001: 0.1192 3.0914 <span style="color:red">4.2412 </span>
0.0112 1.0134 1.0390 1.0389 0.8706 0.8050 0.8816 0.8877 0.7962</p>
<p class="MsoNormal"> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low</p>
<p class="MsoNormal">:EPL001: 0.0137 -0.7431 3.0018 -4.1369 0.0179 -0.6935 0.0022 -0.7084</p>
<p class="MsoNormal"> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi</p>
<p class="MsoNormal">:EPH001: 0.1054 0.2634 0.0897 0.2885 4.2235 0.4988 0.0092 0.3393</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Density matrix block, real part. L= 2</p>
<p class="MsoNormal"> <span style="color:red">0.28001 </span>0.00000 0.01533 0.00000 -0.01255</p>
<p class="MsoNormal"> 0.00000 <span style="color:red">0.27989 </span>0.00000 -0.01501 0.00000</p>
<p class="MsoNormal"> 0.01533 0.00000 <span style="color:red">0.28883 </span>
0.00000 0.01533</p>
<p class="MsoNormal"> 0.00000 -0.01501 0.00000 <span style="color:red">
0.27989 </span>0.00000</p>
<p class="MsoNormal"> -0.01255 0.00000 0.01533 0.00000 <span style="color:red">
0.28001</span></p>
<p class="MsoNormal">Density matrix, imag part</p>
<p class="MsoNormal"> 0.00000 0.00000 0.00000 0.00000 0.00000</p>
<p class="MsoNormal"> 0.00000 0.00000 0.00000 0.00000 0.00000</p>
<p class="MsoNormal"> 0.00000 0.00000 0.00000 0.00000 0.00000</p>
<p class="MsoNormal"> 0.00000 0.00000 0.00000 0.00000 0.00000</p>
<p class="MsoNormal"> 0.00000 0.00000 0.00000 0.00000 0.00000</p>
<p class="MsoNormal">-------------------------------------------------------------------------------------------------------------------------------------------</p>
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