[CP2K-user] [CP2K:20965] Spin polarization and multiplicity optimization

[Dong-Hui Xu]

Dear Cp2k forum,
   I am currently performing an MTD calculation using PLUMED embedded in 
CP2K. The reactants are two radicals with a multiplicity of 3 or a singlet 
state of an open-shell configuration (with energies that are close), and 
the product is a closed-shell singlet state.   In my calculation, I 
employed UKS, RELAX_MULTIPLICITY, and DIAGONALIZATION. The issue 
encountered during the MTD simulation is that, upon product bond 
dissociation and transition back to the reactants, the electronic state of 
the reactants consistently adopts a closed-shell singlet configuration, 
which leads to an unreasonably high energy for the reactant in this state. 
Is there a method to enforce the reactants to adopt a triplet state or an 
open-shell singlet state, as opposed to the closed-shell singlet 
configuration? 

Thank you very much,

Sincerely,

Donghui

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