GrEv
grevgen13@gmail.com
On Mon Apr 25 '16 10:38pm, Alex Granovsky wrote
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>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
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>>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