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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.
This is easily seen, for example, in the single bond breaking of F 2 when using a restricted Hartree–Fock (RHF) reference, which is not size-consistent, at the CCSDT (coupled cluster single-double-triple) level of theory, which provides an almost exact, full-CI-quality, potential-energy surface and does not dissociate the molecule into F − ...
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 ...
The utility is most commonly defined in terms of a measure of the accuracy of the information provided by the experiment (e.g., the Shannon information or the negative of the variance) but may also involve factors such as the financial cost of performing the experiment. What will be the optimal experiment design depends on the particular ...
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.
For example, an experimental uncertainty analysis of an undergraduate physics lab experiment in which a pendulum can estimate the value of the local gravitational acceleration constant g. The relevant equation [ 1 ] for an idealized simple pendulum is, approximately,
The history of scientific method considers changes in the methodology of scientific inquiry, not the history of science itself. The development of rules for scientific reasoning has not been straightforward; scientific method has been the subject of intense and recurring debate throughout the history of science, and eminent natural philosophers and scientists have argued for the primacy of ...