DSpace at IIT Bombay >
IITB Publications >
Please use this identifier to cite or link to this item:
|Title: ||A GRAPHICAL APPROACH TO CONFIGURATION-INTERACTION STUDIES IN MOLECULES USING DETERMINANTS OF NONORTHOGONAL ORBITALS|
|Authors: ||RETTRUP, S|
|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.|
|Appears in Collections:||Article|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.