Abstract

Methods of quantum chemistry are usually divided into ab initio and semi-empirical methods. Beyond this duality it is suggested that the concept of effective Hamiltonian could provide a general framework for deriving simple and rigorous Hamiltonians. The basic theory is first presented in including the most recent developments. Then the usefulness of the concept is illustrated by applications to band calculations in polymers, to a new approach of chemistry considered as a spin ordering problem and to an introductory discussion of relativistic effects in heavy atoms.

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