November 1, 1960

Applicability of Roothaan's Self-Consistent Field Theory

Key Points

Key points are not available for this paper at this time.

Abstract

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.

AIに質問

Bookmark

View Full Paper

Cite This Study

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

AIに質問

Bookmark

View Full Paper