Some questions regarding BSSE correction in CP2k

Bharat Medasani mbk... at gmail.com
Thu Feb 4 07:08:09 CET 2016


Hello,

I am trying to understand how to do BSSE calculations and some things are 
confusing to me.

>From what I understand to get BSSE of system containing AB parts, we need 
 E(A)_AB and E(B)_AB, in addition to E(AB)_AB, E(A)_A and E(B)_B
where the subscript refers to the basis. I understand that the last two 
energies are strictly not required. 

What is confusing to me is
1)do we have to do a static calculation for E(A)_AB or full relaxation for 
E(A)_AB?
2) if it is static calculation what is the conformation of A that goes into 
the E(A)_AB calculation. Is it the conformation of A as part of AB or the
conformation of A obtained from E(A)_A relaxation?
3) From the way CP2K BSSE calculation input is setup, I think that the 
conformation of A as part of AB goes into the E(A)_AB calculation.
If so what are are the implications if the conformation of A as part of AB 
is different to a considerable extent from the conformation of independent 
A.

Thanks,

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