<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Like Huang, <div class=""><br class=""></div><div class="">we have made similar experiences with „Hirshfeld charges“ when applied to transition metal complexes. </div><div class="">In my opinion, a rather attractive alternative and systematic are DDEC6 charges, which nowadays can </div><div class="">be rather easily computed using the chargemol (<a href="https://sourceforge.net/projects/ddec/" class="">https://sourceforge.net/projects/ddec/</a>) code via the wfx </div><div class="">file format: <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/CHARGEMOL.html" class="">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/CHARGEMOL.html</a></div><div class=""><div><br class=""></div><div>Best, </div><div>Thomas Kühne</div><div><br class=""><blockquote type="cite" class=""><div class="">Am 22.12.2021 um 13:26 schrieb Yike Huang <<a href="mailto:ykhuangnku@gmail.com" class="">ykhuangnku@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Dear cp2k users and experts,<div class=""><br class=""></div><div class="">I always find for transition metal composites the Hirshfeld charges of metal atoms are calculated to be negative, however, traditionally according to chemical intuition, metal atoms always have positive charges rather than negative (for example the rutile TiO2, hirshfeld charges of Ti and O are -0.927 and 0.464 respectively, PBE/DZVP-MOLOPT-SR-GTH), while I find for simple molecules Hirshfeld population analysis works well (for example the CO molecule, C has hirshfeld charge 0.212, O has -0.203, PBE/DZVP-MOLOPT-SR-GTH).</div><div class=""><br class=""></div><div class="">I am worried about whether Hirshfeld population analysis is still illustrative and reliable under transition metal composites circumstances, although I have seen many papers stating that Hirshfeld charges is already the most reliable one among Mulliken, Bader, Lowdin and Hirshfeld.</div><div class=""><br class=""></div><div class="">Could anyone give me some suggestions or share opinions about reliability of population analysis? Thanks very much.</div><div class=""><br class=""></div><div class="">Yike</div><div class=""><br class="webkit-block-placeholder"></div>
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Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:thomas.kuehne@upb.de" class="">thomas.kuehne@upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div></div>
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