Dear all, I'm working on the optimization of a system which is molecule on a metal surface (periodic). I need to use the MBD (Many-Body Dispersion) approach to handle vdw_corr in this calculation. After completed their first optimization cycle and have calculated the forces associated with the system, i have an error error message that reads:
*"Message from routine mbdlib:MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.*" I would like to ask if any of you have had experience with this type of error or with the use of MBD in calculations for optimizing periodic molecular systems on metal surfaces. Any suggestions on how to resolve this issue or approach the calculation differently would be appreciated. ( I had no problem with the calculation of the molecule in vacuum. ) TIA!! all the best, Corina. IBS Center for Quantum Nanoscience Seoul, South Korea
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