DFT Geometry Optimization Not Converging for MOF with Ni in ORCA 6.0.1 Using B3LYP-D3BJ/def2-SVP ?

I'm trying to optimize the geometry of a metal-organic framework (MOF) using ORCA 6.0.1. My system has about 110 atoms, and the central metal ion is Ni(II). Method details: Functional: B3LYP with...

01 July 2025 2,698 3 View