[CP2K-user] [CP2K:21937] density fitting auxbasis in cp2k

[yj jiang]

Hello everyone,

I am implementing Density Fitting (DF) for Hybrid DFT using the MOLOPT 
basis set.

My reference, PySCF, uses the Even-Tempered Basis (ETB) to generate the 
auxiliary basis set (auxbasis). This ETB is extremely large, often over 10 
times the size of the primary basis, making the calculation highly 
inefficient.

I am seeking a method to generate a more compact auxbasis. I know MOLOPT 
basis come from CP2K, so come here for some help.

Could anyone provide references or specific details on:

CP2K's strategy for generating these compact MOLOPT auxiliary basis sets 
(i.e., the recipe that avoids the oversized ETB)?

Any specific parameters (like geometric progression rules) that could 
replace the default PySCF ETB for MOLOPT while maintaining accuracy?

Thanks for any guidance!

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