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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.
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 ...
An extensive property is a physical quantity whose value is proportional to the size of the system it describes, [8] or to the quantity of matter in the system. For example, the mass of a sample is an extensive quantity; it depends on the amount of substance.
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A research proposal is a document proposing a research project, generally in the sciences or academia, and generally constitutes a request for sponsorship of that research. [1] Proposals are evaluated on the cost and potential impact of the proposed research, and on the soundness of the proposed plan for carrying it out. [ 2 ]