Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Sat Apr 19 '14 6:32pm, Siddheshwar Chopra wrote
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>Dear Alex,
>Thats an important information. Thanks again. Alex could you comment on their speeds? Logically if they reduce the no. of basis functions, then they should be really fast. I want to be sure about their speeds before using them. It would be good if you could compare their speeds with the 6-31G and its variants.
>Regards,
>On Fri Apr 18 '14 9:10pm, Alex Granovsky wrote
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>>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
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>>>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.
>>>Regards,