November 1, 1960

Applicability of Roothaan's Self-Consistent Field Theory

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Resumen

Roothaan's open-shell self-consistent field theory is extended in such a way that it can cover a number of important classes of atomic and molecular states which are not included in the range of applicability originally claimed.

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Sigeru Huzinaga (Tue,) studied this question.

synapsesocial.com/papers/6a1a26cb5af33358ceb4f604 https://doi.org/https://doi.org/10.1103/physrev.120.866

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1Self-Consistent Field Theory for Open Shells of Electronic Systems1960 · 1,970 citations
2Analytical Self-Consistent Field Functions for the Atomic Configurations<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>1</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>1</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow><mml:mn>2</mml:mn><mml:mi>s</mml:mi></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>1</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow><mml:mn>2</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>1960 · 426 citations
3Unrestricted Hartree-Fock Method1956 · 104 citations
4Self-Consistent Orbitals for Radicals1954 · 1,590 citations
5Configuration interaction in orbital theories1955 · 603 citations

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