Thank you for your explanations, Mr
<span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; white-space: nowrap;">Watkins.</span><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; white-space: nowrap;">Could you please tell me how to set </span></font>
multiplicity for a system including plenty of atoms ?</div><div><br /></div><div>Yue <br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年7月31日星期一 UTC+9 22:04:02<Matt Watkins> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hello,<div>the LSD (or UKS etc) allows the spin up and spin down orbitals to relax independently due to the different exchange interactions. There are other methods (ROKS for instance, though less often used) that allow open shell calculations without this extra freedom. </div><div>So you need to specify the charge, the multiplicity and the method (LSD). </div><div>This doesn't apply to metallic systems where you have smearing of electrons.</div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, 29 July 2023 at 19:37:28 UTC+1 Niharendu Choudhury wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>I am still confused.
CHARGE and MULTIPLICITY KEYWORDS are not enough to describe the unpaired electrons in the systems?</div><div>Do I need to use
SPIN_POLARIZED or UKS in addition to the above keywords? What is the meaning of LSD then?</div><div><br></div><div>@Prof. Hutter or any other developers please clarify.</div><div><br></div><div>Cheers</div><div>Niharendu Choudhury<br></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jul 26, 2023 at 7:21 PM Martin Konôpka <<a rel="nofollow">konop...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>Dear Nihar,</div><div><br></div><div>I am not a CP2K expert but I guess you definitely should use either the LSD keyword or one of its synonyms (e.g. SPIN_POLARIZED or UKS or some further) in the calculations you mentioned. In cases when the number of electrons with spin up differs from the number with spin down, such an option is necessary in my knowledge. Even if some part of the calculations be for systems in a (globally) singlet state, I would apply spin polarisation for consistency between the systems under treatment.<br></div><div><br></div><div>Best</div><div>Martin.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">st 26. 7. 2023 o 10:02 Niharendu Choudhury <<a rel="nofollow">nihar...@gmail.com</a>> napísal(a):<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi CP2K experts,</div><div>I have a system in which a metal ion and water molecules are there.</div><div>My metal ion has different oxidation states and accordingly different number of unpaired electron/s (which gives me different multiplicity). So I have CHARGE and MULTIPLICITY KEYWORDS to specify these two in the input file. Then, should I use LSD, if MULTIPLICITY is not equal to one?</div><div><br></div><div>Can anybody clarify it. <br></div><div><br></div><div>Regards</div><div>Nihar<br></div>
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