- Previous Article
- Next Article
- Table of Contents
Chemical Physics Letters, Vol.414, No.1-3, 1-5, 2005
Coupled valence bond theory
In this Letter, the formulation and implementation of a parallel response property code for non-orthogonal, valence bond wave-functions are described. Test calculations on benzene and cyclobutadiene show that the polarisability and magnetisability tensors obtained using valence bond theory are comparable to those obtained at the full pi-CASSCF level of theory. The properties are a weighted average of those of its individual resonance structures. Resonance has no relevance for the polarisability and magnetisability. (c) 2005 Elsevier B.V. All rights reserved.