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A graphical approach to configuration interaction studies in molecules using determinants of nonorthogonal orbitals (1991)

Rettrup, Sten ; Thorsteinsson, Thorstein ; Sarma, C. R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 40 (1991), S. 709-717

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560400513

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