[CP2K-user] [CP2K:16382] Basis Set Superposition Error + MULTIPLICITY stuck calculation

[Ivan Gladich]

Dear Matthias

Thank you very much for your prompt help.
It seems that I have a problem in my CP2K installation, not clear the reason, I am trying to re-install it

Thank you also for the SCF suggestions, which I am going to adopt

Best
Ivan

> On 15 Dec 2021, at 12:33 PM, Krack Matthias (PSI) <matthias.krack at psi.ch> wrote:
> 
> Dear Ivan
>  
> I can run your input using v8.2 and the BSSE run terminates normally (BSSE-free interaction energy: 0.049).
> I suggest however to use OT CG with FULL_SINGLE_INVERSE and OUTER_SCF together with some tighter settings (at least EPS_DEFAULT 1.0E-12 and EPS_SCF 1.0E-6)
>  
> Best
>  
> Matthias
>  
> Von: cp2k at googlegroups.com <mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com <mailto:cp2k at googlegroups.com>> Im Auftrag von Ivan Gladich
> Gesendet: Mittwoch, 15. Dezember 2021 08:11
> An: cp2k <cp2k at googlegroups.com <mailto:cp2k at googlegroups.com>>
> Betreff: [CP2K:16378] Basis Set Superposition Error + MULTIPLICITY stuck calculation
>  
> Dear CP2K users
> 
> I tried to estimate the interaction energy of a small molecule with a solid substrate using BSSE in cp2K. 
> 
> The molecule has an unpaired electron, so the multiplicity of the system is 2.  For this reason, I set up the BSSE section using the CONFIGURATION keyword (see below). From what I understand, the energy of each monomer should be calculated in the combined basis set of the two monomers, (Equation 3 in http://vergil.chemistry.gatech.edu/notes/cp.pdf <http://vergil.chemistry.gatech.edu/notes/cp.pdf>), and this is done using ghost atoms. The first fragment has charge 0 and multiplicity 2, the second (the solid substrate) charge 0 and multiplicity 1
> 
>  My calculation gets stuck with no error statement at a certain point. I cannot figure out the problem because, if I run a simple RUN_TYPE ENERGY everything works fine. I attach my inputs and outputs files. 
> 
> Thank you very much for any possible suggestions and help
> 
>  Best regards
> 
> Ivan
> 
>  
> 
> &BSSE
> 
>    &FRAGMENT
> 
>      LIST 1 2 3
> 
>    &END FRAGMENT
> 
>    &FRAGMENT
> 
>      LIST 4..627
> 
>    &END FRAGMENT
> 
>    # I took inspiration from here https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-rma-3D/OH-H2O-bsse.inp <https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-rma-3D/OH-H2O-bsse.inp>
> #and from https://groups.google.com/g/cp2k/c/TLLP_n6GYDI <https://groups.google.com/g/cp2k/c/TLLP_n6GYDI>
>  #the first fragment has  charge 0 and multiplicity  2   
> 
>     &CONFIGURATION
> 
>      GLB_CONF 1 1
> 
>      SUB_CONF 1 1
> 
>      CHARGE 0
> 
>      MULTIPLICITY 2
> 
>     &END
> 
>  
> 
>   &CONFIGURATION
> 
>      GLB_CONF 1 1
> 
>      SUB_CONF 1 0  #second fragment is ghost
> 
>      CHARGE 0
> 
>      MULTIPLICITY 2
> 
>   &END
> 
>  
> 
>    &CONFIGURATION
> 
>      GLB_CONF 1 1
> 
>      SUB_CONF 0 1 # first fragment is ghost
> 
>          CHARGE 0
> 
>      MULTIPLICITY 1
> 
>    &END
> 
>    
> 
>    &END BSSE
> 
>  
> 
>  
> 
>  
> 
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