Abstract

The aim of the present article is to present a qualitative description of the ’optimised’ orbitals of molecular systems i.e. of the orbitals resulting from SCF calculations or from MCSCF calculations involving a valence CI : we do not present here a new formal development (although some formalism is necessary), nor a new computational method, nor an actual calculation of an observable quantity ... but merely the description of the orbitals.

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