Spin-optimized self-consistent field wave functions

Uzi Kaldor*, Frank E. Harris

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

A method is given for determining a spin-optimized self-consistent-field (SO-SCF) function based on optimized spatial orbitals and a spin function which is optimum in the S, MS spin space. Results are presented for Li(S2), Li(P2), Be+(S2), B++(S2), and Be(S1). SO-SCF wave functions and energies are very similar to those obtained with restriction to the normally paired spin function, but the use of the entire spin space greatly improves the description of spin-dependent properties. Whereas single-spin-function calculations of the spin density at the nucleus are for Li(S2) and Li(P2), respectively, 9% and 100% in error, the corresponding SO-SCF errors are only 2% and 7%.

Original languageEnglish
Pages (from-to)1-7
Number of pages7
JournalPhysical Review
Volume183
Issue number1
DOIs
StatePublished - 1969

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