Configuration interaction in orbital theories

1955/06/21 by R. K. Nesbet · 604 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic orbital #Configuration interaction #Crystal Structures and Properties #Diagonal #Eigenvalues and eigenvectors #Excited state #Full configuration interaction #Hamiltonian (control theory) #Hamiltonian matrix #Hartree–Fock method #Mathematical optimization #Mathematics #Physics #Quantum mechanics #Slater determinant #Solid-state spectroscopy and crystallography #Symmetric matrix #Symmetry (geometry) #Wave function

paper · doi:10.1098/rspa.1955.0134

published in Proceedings of the Royal Society of London A Mathematical and Physical Sciences 230(1182), 312-321 (Royal Society)

openalex publication_date 1955/06/21 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/04

Abstract

Abstract A systematic method is developed for estimating or calculating corrections for configuration interaction in atomic, molecular and nuclear wave-function calculations. Solutions of the Hartree-Fock equations for a single Slater determinant or approximate Hartree-Fock solutions obtained by Roothaan’s iterative procedure have special properties which are used to simplify the matrix of the many-particle Hamiltonian. A restricted self-consistent field method is proposed for treating states of low symmetry. This method avoids the off-diagonal Lagrange multipliers encountered in previous methods and is adapted to configuration interaction calculations.

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