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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.
Coupled cluster (CC) is a numerical technique used for describing many-body systems.Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics.
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 ...
According to International Union of Pure and Applied Chemistry (IUPAC), an intensive property or intensive quantity is one whose magnitude is independent of the size of the system. [3] An intensive property is not necessarily homogeneously distributed in space; it can vary from place to place in a body of matter and radiation.
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]
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Quantum chemistry, a branch of theoretical chemistry, deals with the application of quantum mechanics to questions in chemistry Wikimedia Commons has media related to Quantum chemistry . Contents