Abstract
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 p-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.
| Original language | Undefined/Unknown |
|---|---|
| Pages (from-to) | 1-5 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 414 |
| Publication status | Published - 2005 |