ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A very simple method to get the same structural weights as those provided by a fully correlated valence bond function is proposed. It applies to the ground states of delocalized systems, and only requires the knowledge of the occupied molecular orbitals. The SCF wavefunction is projected on a valence bond basis, and the SCF weights thus obtained are multiplied by some sets of multipliers which are transferable from one molecule to another. Some numerical examples are displayed, showing a very satisfying agreement between the structural weights thus estimated and the ones resulting from a rigorous calculation.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270304
