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<p class="MsoNormal">Dear Creators, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hello. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">A reply to my mail about WSHIIFT parameter would be very helpful. The parameter is affecting the broadening widely and I am unable to understand
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:0in;mso-list:l2 level1 lfo4">how the programme automatically assigns a value in the case.inb file
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l2 level1 lfo4">If I want to compare ELNES of 2-3 similar cases with just minute differences (like one electron less, 2 electron less), the default WSHIFT parameter is varying. So should I manually
change it and put the same for all? <br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l2 level1 lfo4">I have done broadening on the same case.elnes by using different WSHIFT parameters to check if it just shifts the data. It didn’t affect the shift, rather it affected the intensities
and number of peaks too. Hence, without a proper understanding, I am unable to compare the broadened TELNES.<br>
<br>
please refer to my previous mail below for more details. <o:p></o:p></li></ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Any kind of help would be very appreciable. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">With warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal</span><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p></o:p></span></p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
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<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span lang="EN-US" style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN">From:</span></b><span lang="EN-US" style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"> Wien
<wien-bounces@zeus.theochem.tuwien.ac.at> <b>On Behalf Of </b>Pranjal Nandi<br>
<b>Sent:</b> Wednesday, July 17, 2024 11:32 AM<br>
<b>To:</b> </span><span style="font-family:"MS Gothic";mso-ligatures:none;mso-fareast-language:EN-IN">曹迎迎</span><span lang="EN-US" style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"> via Wien <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> [Wien] Requesting help regarding WSHIFT parameter. Guidebook is not helping much.<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dear All,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hello. <br>
<br>
Wien2k version 23.2.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am unable to understand what is meant by WSHIFT: edge offset as mentioned in the guidebook against the file case.inb (pg 177)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The reason why I am asking is that I would like to compare 4-5 structure’s case.broadspec file (the structures are similar, just with different charged states). If I understand correctly, for a proper comparison, I should use the same broadening
for the elnes file. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">But I have observed that for each case, the system automatically generates a case.inb file with only the WSHIFT varying in each and I wonder
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:0in;mso-list:l1 level1 lfo3">how this parameter affects the broadening (and if I should keep it constant for all my 4-5 cases)<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l1 level1 lfo3">How does the programme by default assigns a value
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l1 level1 lfo3">How do I understand what parameter to set considering that it keeps changing for each case<o:p></o:p></li></ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I couldn’t find any further description about it in the guidebook. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">A guidance regarding the same would be very helpful. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you in advance.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">With warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:1.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;mso-ligatures:none;mso-fareast-language:EN-IN"><br>
<br>
</span><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#999999;mso-ligatures:none;mso-fareast-language:EN-IN">Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça
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error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver.<br>
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o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts
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Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada
de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener.<br>
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