<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Dear all, </p><p class=MsoNormal><o:p> </o:p></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><o:p> </o:p></p><p class=MsoNormal>Looking forward to your reply. Thank you.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Regards,</p><p class=MsoNormal>Jasmine</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></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><o:p> </o:p></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><o:p> </o:p></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><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></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></div></body></html>