<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 dir="ltr" class="gmail_attr">On Wed, Jul 26, 2023 at 7:21 PM Martin Konôpka <<a href="mailto:konopka2010@gmail.com">konopka2010@gmail.com</a>> wrote:<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 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 href="mailto:niharc2007@gmail.com" target="_blank">niharc2007@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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