Construct · 1 fields · 1 citations

Roothaan-Hall equations: a standalone construct

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Quantum chemistry

the matrix form of the Hartree-Fock equations obtained by expanding molecular orbitals in a finite basis of atomic functions.

In quantum chemistry, Roothaan-Hall equations refers to the matrix form of the Hartree-Fock equations obtained by expanding molecular orbitals in a finite basis of atomic functions. This meaning comes from Roothaan (1951) in Reviews of Modern Physics.[1]

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Nearby constructs

basis3 fields · 5 citationsjingle · one word, three constructs form4 fields · 7 citationsjingle · one word, four constructs matrix3 fields · 4 citationsjingle · one word, three constructs

References

Roothaan, C. C. J. (1951). New Developments in Molecular Orbital Theory. Reviews of Modern Physics, 23(2), 69-89. https://doi.org/10.1103/revmodphys.23.69

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