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In quantum chemistry, size consistency and size extensivity are concepts relating to how the behaviour of quantum-chemistry calculations changes with the system size. Size consistency (or strict separability) is a property that guarantees the consistency of the energy behaviour when interaction between the involved molecular subsystems is nullified (for example, by distance).
The choice of the exponential ansatz is opportune because (unlike other ansatzes, for example, configuration interaction) it guarantees the size extensivity of the solution. Size consistency in CC theory, also unlike other theories, does not depend on the size consistency of the reference wave function.
Davidson correction improves both size consistency and size extensivity of CISD energies. [2] [4] Therefore, Davidson correction is frequently referred to in literature as size-consistency correction or size-extensivity correction. However, neither Davidson correction itself nor the corrected energies are size-consistent or size-extensive.
Quadratic configuration interaction [1] (QCI) is an extension of configuration interaction [2] that corrects for size-consistency errors in single and double excitation CI methods (CISD). [ 3 ] Size-consistency means that the energy of two non-interacting (i.e. at large distance apart) molecules calculated directly will be the sum of the ...
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Molar Gibbs free energy is commonly referred to as chemical potential, symbolized by , particularly when discussing a partial molar Gibbs free energy for a component in a mixture. For the characterization of substances or reactions, tables usually report the molar properties referred to a standard state .
He also promoted the concept of size extensivity for many-body theory that scales properly with the number of particles, now viewed as an essential element of sound quantum chemistry approximations. Bartlett was also the first to explore the combination of coupled-cluster and many-body perturbation theories (in 1985) and proposed vastly ...
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