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Difficulties in the computation of physical observables due to a truncated CI

✍ Scribed by A. Meunier; B. Levy

Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
773 KB
Volume
16
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

It is proved that the values of various types of physical observables issued from a truncated CI are not size consistent. These observables include electronic transitions, ionization potential, and all the quantities depending on the one‐electron density matrix Ξ³. Numerical examples are given. It is found that the error due to this size inconsistency can be important for systems of moderate size (e.g., 16% on a matrix element of Ξ³ for a 20‐electron system).

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