Density fiiting question about psi4 HOT 3 CLOSED

@PhillCli thank you very much for your detailed answer. The material you pointed me to is exactly what I needed and it's leading to good results. I will provide an update with the details of my implementation for anyone who might find it useful later, but I will close the issue for now.

Thanks again from a new grad student!

Best,

hypefolder

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AFAIK, SAPT(DFT) uses here something similar based on Almhof (1996) section 2.1 General grid-free DFT, C++ code is called here from Python's driver. Mind it's not exactly what you're looking for, but that should get you started.

Maybe Psi4Numpy has some examples in the DFT tutorial section.

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Thanks again from a new grad student!

You're welcome, good luck!

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