[CP2K-user] [CP2K:17906] understanding BSSE print out

[Victor Volkov]

Thank you dear Mattheas.

Best,

Victor


*****************

Hi Victor...

you need to add for each atomic kind the corresponding &KIND section for
the GHOST kind like



&KIND C_ghost

BASIS_SET DZVP-MOLOPT-GTH

GHOST

&END KIND



to get reasonable results.

Usually, one is interested in the last number, the “BSSE-free interaction
energy” which is here the difference of the total energies from run (5) and
runs (3) and (4), i.e. (5) – [(3) + (4)]. A positive value implies a
repulsive interaction (no binding) after removing the BSSE via the
counterpoise (CP) correction.

On Wed, Oct 19, 2022 at 12:12 PM Krack Matthias (PSI) <matthias.krack at psi.ch>
wrote:

> Hi Victor
>
>
>
> Without the full input, it is difficult to make any suggestion. Do you
> have a &BSSE section defining the FRAGMENTS?
>
>
>
> Best
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Victor
> Volkov <volkovskr at gmail.com>
> *Date: *Saturday, 15 October 2022 at 19:53
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:17873] understanding BSSE print out
>
> Dear members:
>
> good evening/morning.
>
>
>
> it is not clear to me how to interpret CP2K print out for BSSE.
>
>
>
> If I take a small guest (like benzene) next to a carbon layer using
> GWP/PBE/DZVP
>
> Of course, since interactions are so week, DFTD3 is a must - otherwise a
> benzene may "fly away".
>
>
>
> Then, using BSSE  for S1(guest) and S2 (carbon layer)
>
> CP2K prints
>
> S1 + S2ghost: Total energy -455.12112693238430 Hartree
> S1ghost + S2: Total energy -455.12112693238430 Hartree
> S1           + S2: Total energy -455.12112693238441 Hartree
>
>
>
> The differences are none or tiny.
>
>
>
> However, the final print is:
>
> CP-corrected Total energy:        0.015729
> 1-body contribution:                 -44.96634268204556
> 1-body contribution:                -410.13905550190344
> 2-body contribution:                 455.121127
> BSSE-free interaction energy:      455.121127
>
>
>
> *First, it is not clear what is "CP".*
>
>
>
> Next, i*f this is the value of the BSSE artifact* (due to the
> wave-function truncation),
>
> then *its huge* 41.2964895 kJ/mole.
>
> This would be *almost twice larger than the binding energy* of
> benzene-like guests when at carbonaceous surfaces.
>
> This would mean that quality evaluations of binding energies for such
> systems using CP2K would be very difficult.
>
>
>
> Any comments to hear would be nice.
>
>
>
> Finally, it is not clear why 2-body contribution and* BSSE-free
> interaction are printed as positive numbers*.
>
>
>
> I hope the questions I ask be interesting for users and helpful for the
> on-line manual to update.
>
>
>
> After all, I wish to note that it was by a *rare chance I was able to
> track* the old
>
> notice *on the importance of declaring*
>
>     &KIND X_ghost
>      BASIS_SET DZVP-MOLOPT-SR-GTH
>      GHOST
>     &END KIND
>
>
>
> Even though ...
>
> *if I skip such definition, the numbers would come "a bit better"*
>
> *:-)*
>
> CP would be about 21 kJ/mole, what is about comparable to the binding
> energy
>
> of a benzene-like guest to a carbonaceous material.
>
>
>
> Thank you for your time and attention.
>
>
>
> I wish everybody be well and happy.
>
>
>
> Victor
>
>
>
>
>
>
>
>
>
>
>
>
>
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