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Reading through a handout from Yale shows the author correlating the ECP with Pople basis sets. The author of this says the corresponding basis set for SDD is 6-31G, Def2TZV as 6-311G, LANL2MB as STO-3G, etc... I'm confused between the correlation between the two, as I thought they were entirely different sets of LCAO's that can't be directly correlated. Are a portion of one of these ECP's constructed with Pople basis sets? Or am I misunderstanding?

Direction (link to a publication, article, etc) would be greatly appreciated so I can clarify my misunderstanding and learn about this, and clear any gaps in knowledge. Thank you.

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  • $\begingroup$ It seems that you misunderstood the handout. There is no equivalence between the basis sets that include ECPs and the Pople basis sets. It just tells you that if you were to use one of the basis leftmost column of the table (e.g. LANL2MB) you would have a basis set of a similar type (number and kind of orbitals) that the corresponding Pople's type basis (STO-3G). However, details of the orbitals (CGTOs) are diffent in both basis. $\endgroup$
    – PAEP
    Sep 29, 2023 at 19:07
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    $\begingroup$ You may find help Lewar's book on Computational Chemistry (E. G. Lewars, Computational Chemistry, 3rd ed., Springer, Netherlands 2016 ). Section 5.3. on basis sets is a good introduction to the basiscs. There are other excellent textbooks on the topic. $\endgroup$
    – PAEP
    Sep 29, 2023 at 19:16
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    $\begingroup$ Hi @PAEP , I went through my old post and saw I didn't thank you for your help. The book recommendation was great and I can see where my confusion got me completely derailed. Thanks! $\endgroup$ Nov 8, 2023 at 13:14

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