<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Hi<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">The Grimme group has published <a href="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3"> DFT-D3 parameters</a> only for the elements <a href="https://aip.scitation.org/doi/full/10.1063/1.3382344"> H-Pu</a>.<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> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> cp2k@googlegroups.com <cp2k@googlegroups.com> <b>Im Auftrag von </b>Niharendu Choudhury<br> <b>Gesendet:</b> Samstag, 29. Oktober 2022 15:18<br> <b>An:</b> cp2k <cp2k@googlegroups.com><br> <b>Betreff:</b> Re: [CP2K:17951] Basis sets and potentials for Actinides<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p> <div> <p class="MsoNormal" style="margin-left:35.4pt">Dear all Diwali greetings from Mumbai, India!<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">I am using BASIS_MOLOPT_AcPP1 for actinides along with the corresponding pseudo potential files<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">as suggested by Prof. Hutter. Along with these we have also applied dispersion correction using DFT D3 file.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">However, some of the elements like Am and others are not included in the DFT D3 data file.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">I m using CP2k 7.x version. Can anybody suggests/guides me on that. <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">N Choudhury<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p> </div> <p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:35.4pt">On Tuesday, July 26, 2022 at 2:04:35 PM UTC+5:30 jgh wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:35.4pt">Hi <br> <br> have a look in BASIS_MOLOPT_AcPP1 in the data directory. <br> <br> regards <br> <br> Juerg Hutter <br> <br> ________________________________________ <br> From: <span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of Niharendu Choudhury <<span class="MsoHyperlink">nihar...@gmail.com</span>> <br> Sent: Tuesday, July 26, 2022 8:18 AM <br> To: cp2k <br> Subject: [CP2K:17383] Basis sets and potentials for Actinides <br> <br> Are the basis sets and potentials for actinides e.g. U, Pu etc available? <br> <br> It is not included in the CP2K distribution. <br> <br> Can anybody help me in this matter? <br> <br> Regards <br> N. Choudhury <br> <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group. <br> To unsubscribe from this group and stop receiving emails from it, send an email to <span class="MsoHyperlink">cp2k+uns...@googlegroups.com</span><mailto:<span class="MsoHyperlink">cp2k+uns...@googlegroups.com</span>>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5dc8bf25-b135-4abf-8935-a3fe61bfe94fn%40googlegroups.com" target="_blank"> https://groups.google.com/d/msgid/cp2k/5dc8bf25-b135-4abf-8935-a3fe61bfe94fn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/5dc8bf25-b135-4abf-8935-a3fe61bfe94fn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/5dc8bf25-b135-4abf-8935-a3fe61bfe94fn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. <o:p></o:p></p> </blockquote> </div> <p class="MsoNormal" style="margin-left:35.4pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a93afdd6-ccf4-4560-b8c8-f93a265333a0n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/a93afdd6-ccf4-4560-b8c8-f93a265333a0n%40googlegroups.com</a>.<o:p></o:p></p> </div> </body> </html> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB082794E95F0934CF17AE6A7AF4359%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB082794E95F0934CF17AE6A7AF4359%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />