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Spin-Extended Wave Function for Atomic Sodium
Phys. Rev. 176, 71 – Published 5 December, 1968
DOI: https://doi.org/10.1103/PhysRev.176.71
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 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 shells than for those having open shells.
References (10)
- P. -O. Löwdin, Phys. Rev. 97, 1509 (1955)
- W. A. Goddard, Phys. Rev. 157, 73, 81, 93 (1967)
- K. M. Sando and J. E. Harriman, J. Chem. Phys. 47, 180 (1967)
- U. Kaldor, J. Chem. Phys. 48, 835 (1968)
- W. A. Goddard, J. Chem. Phys. 48, 1008 (1968)
- U. Kaldor, J. Chem. Phys. 49, 6 (1968)
- U. Kaldor, Phys. Rev. 176, 19 (1968)
- R. K. Nesbet, Proc. Roy. Soc. (London) A230, 312 (1955)
- E. Clementi, IBM J. Res. Develop. Suppl. 9, 2 (1965)
- G. Malli, Can. J. Phys. 44, 3121 (1966)