bond energy and BSSE in cp2k
amazing... at gmail.com
Wed Feb 8 09:57:56 UTC 2017
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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