Spin-extended wave function for atomic sodium

Uzi Kaldor*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


The spin-extended Hartree-Fock (SEHF) function, obtained by projecting the appropriate spin component of a UHF determinant with subsequent optimization, is calculated for Na(S2) with four different basis sets. Energy reductions relative to RHF values are small. Spin density at the nucleus is 12% off experimental value and rather insensitive to changes in basis set. It is tentatively concluded that SEHF spin density values are much more reliable for atoms with open s shells than for those having open p shells.

Original languageEnglish
Pages (from-to)71-73
Number of pages3
JournalPhysical Review
Issue number1
StatePublished - 1968


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