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Is there a book or tabulated work where the configuration state functions of atoms have been documented? Just as useful would be information about computer programs that are able to predict the CSFs.

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  • $\begingroup$ Didn't know you left hogwarts to study atoms :) $\endgroup$
    – S R Maiti
    Commented Aug 12, 2022 at 10:52

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A configuration state function (CSF) is a symmetry-adapted linear combination of Slater determinants. Even for a small basis set, there can be trillions of CSFs. Those will surely not all be tabulated in a book!

However you asked about computer programs to generate CSFs, and some of these are listed at the bottom of this page.

For atoms there's LSGEN by Sturesson and Froese Fischer.

For molecules there's ALCHEMY II: A Research Tool for Molecular Electronic Structure and Interactions, by McLean et al.

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  • $\begingroup$ Assuming I do not just have basis sets but presume to know the exact set of orbitals for my system and additionally want only one specific spin configurations and only be interested in atoms, wouldn't that reduce the number of possible configuration state functions? $\endgroup$
    – Severus Snape
    Commented Aug 12, 2022 at 20:36
  • $\begingroup$ I'm not sure I understand what you mean. $\endgroup$
    – Nike Dattani - No Free Time
    Commented Aug 12, 2022 at 20:47

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