[CP2K-user] [CP2K:17250] input parameter choice

[Moser Mario]

Hello Dr.Krack,
thank you for you quick answer, for the book , is this specific topic 
treated in the chapter 2 : 2.5 Spin-Adapted Configurations ?

best,

Mario.

Le mardi 28 juin 2022 à 15:09:29 UTC+2, Matthias Krack a écrit :

> Hello Mario
>
>  
>
> UKS (alias LSD) is the first choice for systems with an odd number of 
> electrons or if an overall multiplicity greater than one is required. ROKS 
> is special and not all feature available with UKS are also implemented with 
> ROKS. ROKS employs only one set of spatial orbitals which can be either 
> doubly or singly occupied (or empty, of course) whereas UKS works with two 
> sets of singly occupied spin orbitals, alpha and beta, i.e. ROKS implies 
> compared to UKS a constraint concerning the spatial wavefunctions. You can 
> find further details in any quantum chemistry textbook like the Szabo and 
> Ostlund.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Moser Mario <moser... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Tuesday, 28 June 2022 at 12:42
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:17240] input parameter choice
>
>  
>
> Hello,
>
> i managed to install gromacs/cp2k and was able to simulate some systems, 
> im still quite new to it and i had a few question about some parameters you 
> can chose in input file. 
>
>  
>
> I simulated a system with  Zn2+ with an histidine and in the &OT section i 
> had only MINIMIZER, STEPSIZE and PRECONDITIONNER FULL_ALL.
>
> (in gromacs cp2k the input file is generated automaticly with the mdp file 
> but you can modify the cp2k.inp file and provided any inp file you want)
>
>  
>
> Then i wanted to simulate the exact same system but with Cu2+ instead of 
> Zn2+, this time in the &OT section i had UKS that appeared, i looked in 
> manual and UKS is using alpha and beta orbitals for spin polarized 
> calculations and ROKS is using a restricted Kohn-sham calculation.
>
>  
>
> I got advised to put ROKS instead of UKS, is this because Cu2+ has an 
> unpaired electron in orbital d (3d9) so we need to change multiplicity to 2 
> and restrict the DFT calculation ? (compared to Zn2+ who has no unpaired 
> electron so multiplicity is set to 1)
>
>  
>
> Is there a more detailed version of the online manual that i missed or a 
> book that could explain the parameters ?
>
>  
>
>  
>
> Best regards,
>
>  
>
> Mario
>
>  
>
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