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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).
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 − ...
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 ...
In engineering, science, and statistics, replication is the process of repeating a study or experiment under the same or similar conditions to support the original claim, which is crucial to confirm the accuracy of results as well as for identifying and correcting the flaws in the original experiment. [1]
(Reuters) - The Washington Post said on Tuesday it would lay off about 4% of its workforce or less than 100 employees in a bid to cut costs, as the storied newspaper grapples with growing losses.
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A food safety expert weighs in on flour bugs, also known as weevils, that can infest your pantry after one TikToker found her flour infested with the crawlers.