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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).
Replication in statistics evaluates the consistency of experiment results across different trials to ensure external validity, while repetition measures precision and internal consistency within the same or similar experiments. [5] Replicates Example: Testing a new drug's effect on blood pressure in separate groups on different days.
The use of a sequence of experiments, where the design of each may depend on the results of previous experiments, including the possible decision to stop experimenting, is within the scope of sequential analysis, a field that was pioneered [12] by Abraham Wald in the context of sequential tests of statistical hypotheses. [13]
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.
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.
Design matrix: A matrix description of an experiment that is useful for constructing and analyzing experiments. Design of Experiments: A systematic, rigorous approach to engineering problem-solving that applies principles and techniques at the data collection stage so as to ensure the generation of valid, defensible, and supportable engineering ...
The Design of Experiments is a 1935 book by the English statistician Ronald Fisher about the design of experiments and is considered a foundational work in experimental design. [2] [3] [4] Among other contributions, the book introduced the concept of the null hypothesis in the context of the lady tasting tea experiment. [5]
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 ...