bond energy and BSSE in cp2k

David T amazing... at gmail.com
Wed Feb 8 09:57:56 UTC 2017


Dear all
Apologies if my question is silly but I prefer sound fool and doing things 
right than make a fool mistake.

I need to calculate some MCO bond energy in a 3D periodic system.

My question is related to the peculiarity of CP2K.
I mean if I would do this using a pure plane-wave code I wouldn't have to 
care about BSSE while on contrary doing on a pure GTO code either I use a 
fully converged basis-set or I need to add it.

My idea was that on CP2K I do not need to use BSSE but I've seen the key 
BSSE is present as sub-field of FORCE EVAL.

So I am confused now :-)

Do I need or do I need not to care about BSSE?

any help or give an explanation will be really welcome


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