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 |
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Pages (from-to) | 1-5 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 414 |
Publication status | Published - 2005 |