Spin-extended wave function for atomic sodium

Research output: Contribution to journalArticlepeer-review

Abstract

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
Volume176
Issue number1
DOIs
StatePublished - 1968

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