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|Title:||A GRAPHICAL APPROACH TO CONFIGURATION-INTERACTION STUDIES IN MOLECULES USING DETERMINANTS OF NONORTHOGONAL ORBITALS|
|Publisher:||JOHN WILEY & SONS INC|
|Citation:||INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 40(5), 709-717|
|Abstract:||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 alpha- and beta-strings of the determinants. Because of the successive generation of the matrix contributions, the method is well suited for direct diagonalization schemes.|
|Appears in Collections:||Article|
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