<div>Hi</div><div>I am trying to run a DFT calculation for the QM part of a QM/MM region with hybrid functional PBE0.</div><div>When I run it, the energy of SCF gives random value for each iteration instead of systematically going<img src="data:;base64,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" alt=""> down as expected. Naturally, the system also does not converge after long cycles. can someone point to what could be wrong in my file. I am attaching my input file here for reference.</div><div>Regards</div><div>Kush<img src="data:;base64,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<p></p>

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