[CP2K-user] [CP2K:19054] Spin specific constraints in CDFT

[Kuntal Ghosh]

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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