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How exactly are valence orbitals combined in split valence basis sets such as 3-21G?

They are combined into the final orbitals $\psi_i$ through a linear combination, $\sum_j c_{ij} \phi_j$. Determining the coefficients $c_{ij}$ of that combination is the entire goal of the calculation....
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4 votes

Textbooks for electronic structure theory

I read Electronic Structure Basic Theory and Practical Methods by Richard M. Martin, University of Illinois, Urbana-Champaign. Here is the link Electronic structure
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10 votes

Textbooks for electronic structure theory

(We should add short descriptions to each of these as well as any new additions. Additionally, it would be good to break this list into categories, e.g. general, DFT, post-HF and many-body theories): ...

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