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A GRAPHICAL APPROACH TO CONFIGURATION-INTERACTION STUDIES IN MOLECULES USING DETERMINANTS OF NONORTHOGONAL ORBITALS

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Title A GRAPHICAL APPROACH TO CONFIGURATION-INTERACTION STUDIES IN MOLECULES USING DETERMINANTS OF NONORTHOGONAL ORBITALS
 
Creator RETTRUP, S
THORSTEINSSON, T
SARMA, CR
 
Subject valence-bond calculations
 
Description 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.
 
Publisher JOHN WILEY & SONS INC
 
Date 2011-08-04T09:31:28Z
2011-12-26T12:54:39Z
2011-12-27T05:42:47Z
2011-08-04T09:31:28Z
2011-12-26T12:54:39Z
2011-12-27T05:42:47Z
1991
 
Type Article
 
Identifier INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 40(5), 709-717
0020-7608
http://dx.doi.org/10.1002/qua.560400513
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9315
http://hdl.handle.net/10054/9315
 
Language en