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| 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 |
| Appears in Collections: | Article
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