25 January 2023 0 3K Report

I am trying to perform SAPT EDA calculations for trimeric (host-guest-host) complexes. I am using psi4 for my calculations. Now the problem is that psi4 is showing memory error due to the large size of the complexes (approx. 120 atoms). Also taking all the three monomers at a time is preferred but this is not allowed in psi4, as it can take three components for EDA explicitly but one of the monomers has to be kept as dummy. I also tried by taking complexes of two monomers at a time and treated them as a single complex alongside the third monomer but this also displayed the memory error. Can someone help in this regard as to how to perform EDA for trimeric systems?

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