Alternant Molecular Orbitals without Spin Projections

1 May 1969

journal article
conference paper
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 50 (9) , 3741-3747
https://doi.org/10.1063/1.1671621

Abstract

A new method for utilizing different orbitals for different spins is proposed which obviates the procedures usually employed to project states of desired multiplicities out of a single determinantal function. The method, which calculates an approximation to a spatial eigenfunction of the Hamiltonian rather than to the total wavefunction itself, serves to simplify calculations not only for alternant molecular orbitals, but also for wavefunctions of the valence-bond and nonpaired spatial-orbital type.

Keywords

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