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There's a big difference in speed between MemDFJK and DiskDFJK. For the former case, it would probably not be a bad idea to compress the DF integrals with Kállay's trick from J. Chem. Phys. 141, 244113 (2014), which can reduce the number of auxiliary functions. I assume the savings would be especially significant for small basis set calculations like 6-31G*.
The text was updated successfully, but these errors were encountered:
There's a big difference in speed between MemDFJK and DiskDFJK. For the former case, it would probably not be a bad idea to compress the DF integrals with Kállay's trick from J. Chem. Phys. 141, 244113 (2014), which can reduce the number of auxiliary functions. I assume the savings would be especially significant for small basis set calculations like 6-31G*.
The text was updated successfully, but these errors were encountered: