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A graphical approach to configuration interaction studies in molecules using determinants of nonorthogonal orbitals
Author(s) -
Rettrup Sten,
Thorsteinsson Thorstein,
Sarma C. R.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400513
Subject(s) - atomic orbital , slater determinant , configuration interaction , hamiltonian (control theory) , hamiltonian matrix , matrix (chemical analysis) , full configuration interaction , computational chemistry , slater type orbital , physics , electron , chemistry , quantum mechanics , molecule , mathematics , molecular orbital theory , symmetric matrix , mathematical optimization , eigenvalues and eigenvectors , chromatography
A direct graphical approach is presented for the evaluation of matrix elements of a spin‐free Hamiltonian between Slater determinants of nonorthogonal orbitals. The matrix element contributions are obtained by repeated use of N – 2 electron minors of the overlap matrix that are generated by independent looping of reduced N – 2 electron graphs for the α‐ and β‐strings of the determinants. Because of the successive generation of the matrix contributions, the method is well suited for direct diagonalization schemes.