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DF with Kállay's trick #3075

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susilehtola opened this issue Nov 13, 2023 · 0 comments
Open

DF with Kállay's trick #3075

susilehtola opened this issue Nov 13, 2023 · 0 comments

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@susilehtola
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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*.

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