cDFT convergence error

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Malsha Jayasinghe

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May 2, 2025, 11:36:32 AMMay 2
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Hello,

I'm trying to converge cDFT with a basis with diffuse functions (116 linear dependencies). Also, I'm using an ECP for 10 electrons. I keep getting CDFT failed to optimize multipliers error. I'm trying to get few steps on the iteration at least. So, I've loosen the convergence energy threshold to 1e-2.

Any suggestions on this ? 

Thanks,
Malsha Jayasinghe.
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