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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/9315

Title: A GRAPHICAL APPROACH TO CONFIGURATION-INTERACTION STUDIES IN MOLECULES USING DETERMINANTS OF NONORTHOGONAL ORBITALS
Authors: RETTRUP, S
THORSTEINSSON, T
SARMA, CR
Keywords: valence-bond calculations
Issue Date: 1991
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.
URI: http://dx.doi.org/10.1002/qua.560400513
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9315
http://hdl.handle.net/10054/9315
ISSN: 0020-7608
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