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Re^2: Efficiency of calculations for different basis sets

GrEv
grevgen13@gmail.com


Thanks a lot!

On Mon Apr 25 '16 10:38pm, Alex Granovsky wrote
-----------------------------------------------
>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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