Coupled valence bond theory

R.W.A. Havenith

Research output: Contribution to journalArticleAcademicpeer-review

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 languageUndefined/Unknown
Pages (from-to)1-5
Number of pages5
JournalChemical Physics Letters
Volume414
Publication statusPublished - 2005

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