Some questions regarding BSSE correction in CP2k
mbk... at gmail.com
Thu Feb 4 07:08:09 CET 2016
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
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
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