[CP2K-user] [CP2K:19157] When to use LSD option?

[Niharendu Choudhury]

I am still confused. CHARGE and MULTIPLICITY KEYWORDS are not enough to
describe the unpaired electrons in the systems?
Do I need to use SPIN_POLARIZED or UKS in addition to the above keywords?
What is the meaning of LSD then?

@Prof. Hutter or any other developers please clarify.

Cheers
Niharendu Choudhury

On Wed, Jul 26, 2023 at 7:21 PM Martin Konôpka <konopka2010 at gmail.com>
wrote:

> 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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-- 
---------------------------------------------------------
Dr. Niharendu Choudhury
Scientific Officer
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Research Centre
Mumbai- 400 085, India.
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Home  : +91-22-2552 7832
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