[CP2K-user] [CP2K:19144] When to use LSD option?

[Martin Konôpka]

Dear Nihar,

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.

Best
Martin.

st 26. 7. 2023 o 10:02 Niharendu Choudhury <niharc2007 at gmail.com>
napísal(a):

> Hi CP2K experts,
> I have a system in which a metal ion and water molecules are there.
> 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?
>
> Can anybody clarify it.
>
> Regards
> Nihar
>
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