<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 Shamimul Ahsan, <div class=""><br class=""></div><div class="">the easiest are to print Hirschfeld charges, or those of a Mulliken population analysis via: </div><div class=""><a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" style="text-decoration: none; font-family: monospace; text-transform: uppercase;" class="">CP2K_INPUT</a><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase; background-color: rgb(255, 255, 255);" class=""> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" style="text-decoration: none; font-family: monospace; text-transform: uppercase;" class="">FORCE_EVAL</a><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase; background-color: rgb(255, 255, 255);" class=""> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" style="text-decoration: none; font-family: monospace; text-transform: uppercase;" class="">DFT</a><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase; background-color: rgb(255, 255, 255);" class=""> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" style="text-decoration: none; font-family: monospace; text-transform: uppercase;" class="">PRINT</a><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase; background-color: rgb(255, 255, 255);" class=""> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/HIRSHFELD.html" style="text-decoration: none; font-family: monospace; text-transform: uppercase;" class="">HIRSHFELD</a></div><div class=""><a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" style="text-decoration: none; font-family: monospace; text-transform: uppercase;" class="">CP2K_INPUT</a><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase; background-color: rgb(255, 255, 255);" class=""> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" style="text-decoration: none; font-family: monospace; text-transform: uppercase;" class="">FORCE_EVAL</a><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase; background-color: rgb(255, 255, 255);" class=""> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" style="text-decoration: none; font-family: monospace; text-transform: uppercase;" class="">DFT</a><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase; background-color: rgb(255, 255, 255);" class=""> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" style="text-decoration: none; font-family: monospace; text-transform: uppercase;" class="">PRINT</a><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: monospace; font-size: medium; text-transform: uppercase; background-color: rgb(255, 255, 255);" class=""> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MULLIKEN.html" style="text-decoration: none; font-family: monospace; text-transform: uppercase;" class="">MULLIKEN</a></div><div class=""><br class=""></div><div class="">However, particular appealing (in my opinion) are DDEC6 charges that can be computed </div><div class="">using Chargemol, for which you need to print a wax file via</div><div class=""><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: -webkit-standard; font-size: medium; background-color: rgb(255, 255, 255);" class=""> </span><code class="upper" style="text-transform: uppercase; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" style="text-decoration: none;" class="">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" style="text-decoration: none;" class="">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" style="text-decoration: none;" class="">DFT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" style="text-decoration: none;" class="">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/CHARGEMOL.html" style="text-decoration: none;" class="">CHARGEMOL</a></code><br class=""><div><br class=""></div><div>Best, </div><div>Thomas Kühne</div><div><br class=""><blockquote type="cite" class=""><div class="">Am 20.04.2022 um 12:36 schrieb shamimul Ahsan <<a href="mailto:shamimul1234@gmail.com" class="">shamimul1234@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div class="">Hi cp2k user<br class=""></div><div class="">I am new to cp2k. I want to compute the charges on atom of water molecule using cp2k. Is the charge computed from cp2k accurate like computed from Gaussian software? Is it possible to compute accurate charge using cp2k? Please let me know.<br class=""></div><div class=""><br class=""></div><div class="">With regards</div><div class="">Shamimul Ahsan<br class=""></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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