[CP2K-user] [CP2K:19058] Re: Spin specific constraints in CDFT

[uca...@ucl.ac.uk]

Hi Kuntal,

It looks like this is still the case in the latest CP2K version. I see no 
reason why it should not be possible to implement it, but I don't think 
anybody is currently developing the CDFT implementation in CP2K. 

If you just want to calculate the electronic coupling then a fragment 
constraint is probably not necessary.

https://github.com/cp2k/cp2k/blob/master/src/qs_cdft_methods.F
CASE (cdft_alpha_constraint, cdft_beta_constraint)
            CALL cp_abort(__LOCATION__, &
                          "CDFT fragment constraint not yet compatible with 
"// &
                          "spin specific constraints.")

Best wishes,
Chris 
On Tuesday, 4 July 2023 at 19:07:14 UTC+1 Kuntal Ghosh wrote:

> Hi,
>
> I am trying to carry out Constrained DFT calculations for a chloride 
> radical transfer reaction between tert-butyl hypochlorite and a benzyl 
> radical. Part of this requires mixed CDFT calculations, with spin specific 
> constraints.
>
> Here, I'm using 
>
> TYPE_OF_CONSTRAINT BECKE (in the &CDFT section)
> CONSTRAINT_TYPE ALPHA (in the &ATOM_GROUP section)
>
> However, I get the following error message :
>
> "CDFT fragment constraint not yet compatible with spin specific 
> constraints"
>
> I'm using CP2K version 7.0 (Development Version). Can anyone please let me 
> know if there is any version of CP2K that fully supports spin specific 
> constraint calculations in CDFT?
>
> Thanks!
> Kuntal
>
>

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