I have heard that TURBOMOLE works extremely fast (even compared to MOLPRO) with def2 basis sets, but is slow if Dunning basis sets are used.

What is it about def2 basis sets that allows calculations to be so fast in TURBOMOLE, and why is this unique to def2 basis sets? Why can't we get similar speed with Dunning basis sets?


What systems are you running? Turbomole is designed for basis sets employing segmented contractions (like the Karlsruhe sets are), whereas the Dunning sets are generally contracted.

While any code using segmented contractions works also with generally contracted basis sets, it is horrendously slow for heavy atoms since primitive integrals are re-computed hundreds of times.

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