<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="">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><br class=""><blockquote type="cite" class=""><div class="">Am 21.10.2022 um 13:05 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=""><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="webkit-block-placeholder"></div>
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