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Re: Efficiency of calculations for different basis sets

Alex Granovsky
gran@classic.chem.msu.su


Dear Evgeniy,

Dunning's basis sets are not "heavily" generally contracted.
There should not be much difference in timing between Pople's
6-31* and Dunning's cc-pvdz. The latter is preferred for correlated
computations. ANO type basis sets are terrible and would be a
different story.

Quite oftenly, the excessive number of diffuse functions causes
significant performance degradation of two-electron engines.

Kind regards,
Alex Granovsky

On Thu Apr 14 '16 3:46pm, GrEv wrote
------------------------------------
>Hello,

>I wonder if the use of Pople's basis sets would lead to some speedup in calculations in comparison with generally contracted basis sets (Dunning's etc) due to a possibly somewhat faster AO integral part for Pople's basis sets, let alone the smaller number of Gaussians?

>Best regards,
>Evgeniy


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