<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="">You can use the same basis set and potentials as for hydrogen. <div class="">Obviously, you have to rename the deuterium atoms in the </div><div class="">COORD section as well. </div><div class=""><br class=""></div><div class="">Best regards, </div><div class="">Thomas Kühne<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 21.10.2022 um 13:59 schrieb Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2) <<a href="mailto:gaussianbilgi@gmail.com" class="">gaussianbilgi@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Thank you for help. So, how do we assign groups of atoms that are deuterium different from hydrogen atoms?<br class=""><br class=""><div class="gmail_quote"><div dir="auto" class="gmail_attr">21 Ekim 2022 Cuma tarihinde saat 14:11:12 UTC+3 itibarıyla tkuehne şunları yazdı:<br class=""></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space" class="">This just a an identifier, i.e. you can easily call them KIND H and KIND D <div class="">and duplicate the entries for hydrogen in the basis set and potential files </div><div class="">for deuterium. </div><div class=""><br class=""></div><div class="">Best regards, </div><div class="">Thomas Kühne</div><div class=""><div class=""><br class=""><blockquote type="cite" class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">Am 21.10.2022 um 13:05 schrieb Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2) <<a href="" data-email-masked="" rel="nofollow" class="">gaussi...@gmail.com</a>>:</div><br class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><p class="">Hello ;</p><p class="">Since deuterium and hydrogen have different masses but have the same symbols, can you help with how to write them in the input?<br class="">.<br class="">.<br class=""> <br class="">&KIND H (hydrogen)<br class=""> BASIS_SET DZVP-MOLOPT-SR-GTH<br class=""> MASS 1<br class=""> POTENTIAL GTH-BLYP-q1<br class=""> &END KIND<br class="">&KIND H (deuterium)??????<br class=""> MASS 2.0141<br class=""> BASIS_SET DZVP-MOLOPT-SR-GTH<br class=""> POTENTIAL GTH-BLYP-q4<br class=""> &END KIND<br class="">.<br class="">.<br class="">.<br class="">.<br class="">Best Regards</p><div class=""><br class=""></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="" data-email-masked="" rel="nofollow" class="">cp2k+uns...@googlegroups.com</a>.<br class=""> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2a0c97ce-3304-4fc0-a9dc-e820521be583n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=tr&q=https://groups.google.com/d/msgid/cp2k/2a0c97ce-3304-4fc0-a9dc-e820521be583n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1666439884351000&usg=AOvVaw3UMTLaLj-Or8N26px9gBL_" class="">https://groups.google.com/d/msgid/cp2k/2a0c97ce-3304-4fc0-a9dc-e820521be583n%40googlegroups.com</a>.<br class=""> </div></blockquote></div><br class=""></div><br class=""><br class=""><div class=""> <div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word; line-break: after-white-space;" class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word; line-break: after-white-space;" class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word; line-break: after-white-space;" class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word; line-break: after-white-space;" class=""><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: 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;" class="">==============================</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: 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;" class="">Thomas D. 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text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">University of Paderborn</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: 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;" class="">Warburger Str. 100</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: 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;" class="">D-33098 Paderborn</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; 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