Basis Set Superposition Error + MULTIPLICITY stuck calculation

[Ivan Gladich]

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), 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

#and from 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

 

 

 

[Krack Matthias (PSI)]

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

 

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[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

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