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Re: FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G?

Alex Granovsky

Dear Siddheshwar,

for second row elements ECPs are computationally inefficient as
they remove only single orbital (i.e. 1s) per atom. If you use
SBK, you still need to add polarization function(s) to get
reasonable results. SBK basis for Li, Be, B, C, N, O, and F
atoms has only two L-type (i.e. combined S and P) shells for
valence electrons and thus it is (approximately) a DZV-quality
basis set.

Kind regards,
Alex Granovsky

On Tue Apr 15 '14 1:24pm, Siddheshwar Chopra wrote
>Dear All,
>This is the first time I am using SBKJC ECPs for the same samples for which I used 6-31G basis sets. Could anyone point out their speed and accuracy comparisons (Firefly based)? As per Jensen's book I read that for the second row elements, SBKJC gives almost same error as that of TZP. And I have never used TZPs. I have till now worked with only 6-31G and variants.


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