<div dir="ltr">Thank you Matthias, but in the literature, it shows also double c, so I just calculate each c1*c2 and set it as c, is ist correct?</div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">Krack Matthias <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> 于2022年12月12日周一 11:11写道： </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg-3854474561148596679"> <div lang="en-CH" style="overflow-wrap: break-word;"> <div class="m_-3854474561148596679WordSection1"> Hi Q1: That’s most likely a typo in the paper, i.e. the exponent in the denominator is missing. Q2: No need to do so, if my reply to Q1 is right. Q3: Usually, FF summands have a “mol” unit with integer exponents. Most likely, you have a product of two atomic parameters in a term which causes a mol^(1/2) unit for that parameter. HTH Matthias <div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(181,196,223);padding:3pt 0cm 0cm"> From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of elephant gogogo! <<a href="mailto:qumingzizhemenan@gmail.com" target="_blank">qumingzizhemenan@gmail.com</a>> Date: Monday, 12 December 2022 at 10:41 To: cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> Subject: [CP2K:18175] CP2K BUCKMORSE </div> Dear CP2K users, <div> </div> <div> Question 1: </div> <div> recently, I have found such potential in the literature: </div> <div> </div> <div> <img width="1140" height="476" style="width: 11.875in; height: 4.9583in;" id="m_-3854474561148596679_x0000_i1026" src="cid:18506331bd66e7a8e31"> </div> <div> It's very similar to the BUCKMORSE potential in the cp2k. But the term in the red circle is a little different,<img width="1086" height="244" style="width: 11.3125in; height: 2.5416in;" id="m_-3854474561148596679_x0000_i1025" src="cid:18506331bd66b7ca4232"> </div> <div> This term is dipole induced dipole dispersion potential based on the van der Waals interactions. So how could I deal with it? </div> <div> </div> <div> Question 2: </div> <div> I have use the GENPOT to write it by myself, but it also shows a mistake, please find it in the attachment. </div> <div> </div> <div> Question 3: </div> <div> How could I set such unit mol^1/2, in the cp2k, it shows it must be a integer. </div> <div> </div> <div> Thank you very much! </div> <div> Best Regards </div> <div> Y </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1454b0fc-13e9-4ed7-a6b3-6db997aa7359n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/1454b0fc-13e9-4ed7-a6b3-6db997aa7359n%40googlegroups.com</a>. </div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08278AB35E64E3E6A96AB676F4E29%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08278AB35E64E3E6A96AB676F4E29%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>. </div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAEB9i%3DV4QL02xw-7Q-PcwnSycd7WJbtwDSFLtpL%2BaPraTgh%3D%3DQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAEB9i%3DV4QL02xw-7Q-PcwnSycd7WJbtwDSFLtpL%2BaPraTgh%3D%3DQ%40mail.gmail.com</a>.