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Convergence Error for Psi4 calculation #189

@pradipchm

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@pradipchm

I was trying to calculate RESP charges for a relatively larger molecule with more than 100 atoms. I am getting an error like
Back transformation failed. Cartesian Step size too large. Please restart from the most recent geometry. It is very much related to Psi4 calculation. I think it would be a good idea to generate the Psi4 input file separately to fix any errors, and also if you have any suggestions, let me know.

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