[CP2K-user] [CP2K:16378] 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 
<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*

 

 

 

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