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 language | English |
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Pages (from-to) | 71-73 |
Number of pages | 3 |
Journal | Physical Review |
Volume | 176 |
Issue number | 1 |
DOIs | |
State | Published - 1968 |