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<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Hi Raghav<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Afaik such a print option for Mulliken charges is currently not implemented in CP2K.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="DE">Von:</span></b><span lang="DE"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Raghav<br>
<b>Gesendet:</b> Mittwoch, 27. Februar 2019 06:53<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:11340] cp2k Mulliken charges<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear all,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Is it possible to print <b>Mulliken</b> charges for only <b>
selected</b> atoms in a system using cp2k. For eg. charges for atom <b>index 42 43 44</b> are of my interest and I would like to print charges for only these atoms rather than printing them for all the atoms in the system which is time taking for very large
systems. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks in advance.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Best Regards,<o:p></o:p></p>
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<p class="MsoNormal">Raghav <o:p></o:p></p>
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