Dear CP2K usersI 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 <a href="http://vergil.chemistry.gatech.edu/notes/cp.pdf" style="text-decoration: underline;">http://vergil.chemistry.gatech.edu/notes/cp.pdf</a>), 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 regardsIvan &BSSE &FRAGMENT LIST 1 2 3 &END FRAGMENT &FRAGMENT LIST 4..627 &END FRAGMENT # I took inspiration from here <a href="https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-rma-3D/OH-H2O-bsse.inp" style="text-decoration: underline;">https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-rma-3D/OH-H2O-bsse.inp</a>#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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/092cfe42-48a9-4d56-b1b5-cbd1f5cd4569n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/092cfe42-48a9-4d56-b1b5-cbd1f5cd4569n%40googlegroups.com</a>.