[CP2K:8663] bond energy and BSSE in cp2k

S Ling lingsa... at gmail.com
Wed Feb 8 12:11:54 UTC 2017


It's not 100% true that you don't have to care about BSSE in plane-wave
codes. If you perform a cell optimisation using plane-wave codes, the
number of plane waves may change as your cell volume increases or
decreases. I know there are plane wave codes (e.g. CASTEP) which provide
option to do finite basis set corrections.

For CP2K which uses localised basis sets, BSSE due to basis set
incompleteness is always there, but depending on which basis sets you're
using, what systems you're looking at (bulk or surface or isolated
molecules), and which properties you are interested in, BSSE may be strong
or can be neglected. BSSEs are usually non-negligible in binding energy
calculations, especially if you use moderate basis sets


On 8 February 2017 at 09:57, David T <amazing... at gmail.com> wrote:

> 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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