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Improved Quantum Theory of Many-Electron Systems. III. The GF Method

Goddard, William A., III (1968) Improved Quantum Theory of Many-Electron Systems. III. The GF Method. Journal of Chemical Physics, 48 (1). pp. 450-461. ISSN 0021-9606.

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A general method of calculating accurate and useful many‐electron wavefunctions for atoms and molecules has previously been described. This general method besides achieving lower energies than do the Hartree‐Fock and unrestricted Hartree‐Fock methods still yields an independent particle interpretation of the many‐electron wavefunction, correctly describes dissociation of molecules and solids, and can be used on systems of any total spin. There are several possible approaches for the general method; here we concentrate on one of these, GF method, which is equivalent to optimizing the orbitals in the unrestricted Hartree‐Fock method after spin projection rather than before. The detailed equations (the GF equations), for the GF method are derived here for all values of total spin and number of particles.

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Additional Information:© 1968 American Institute of Physics. Received 24 July 1967. Online Publication Date: 5 September 2003. This research was partially supported by a grant (GP-6965) from the National Science Foundation. Contribution No. 3514.
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Caltech Gates and Crellin Laboratories of Chemistry3514
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Official Citation:Improved Quantum Theory of Many‐Electron Systems. III. The GF Method William A. Goddard J. Chem. Phys. 48, 450 (1968);
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33852
Deposited By: Ruth Sustaita
Deposited On:05 Sep 2012 17:42
Last Modified:26 Dec 2012 16:07

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