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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 size-consistency and size-extensivity problems of truncated CI are alleviated but still exist. In small molecules, accuracy of the corrected energies can be similar to results from coupled cluster theory calculations. The Davidson correction does not give information about the wave function.
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 ...
Any extensive quantity E for a sample can be divided by the sample's volume, to become the "E density" for the sample; similarly, any extensive quantity "E" can be divided by the sample's mass, to become the sample's "specific E"; extensive quantities "E" which have been divided by the number of moles in their sample are referred to as "molar E".
An intensive property does not depend on the size or extent of the system, nor on the amount of matter in the object, while an extensive property shows an additive relationship. These classifications are in general only valid in cases when smaller subdivisions of the sample do not interact in some physical or chemical process when combined.
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.
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