ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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 γ. 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 γ for a 20-electron system).
Zusätzliches Material:
4 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560160503
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