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Electron correlation effects in SCF+CI wave functions—Fermi and coulomb correlation holes in HCN

✍ Scribed by Ian L. Cooper; Christopher N. M. Pounder

Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 722 KB
Volume: 17
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560170416

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✦ Synopsis

Abstract

The Coulomb correlation hole distribution function has been computed with respect to various reference centers in the HCN molecule, using standard SCF+CI type wave functions. The extent to which statistical correlation between unlike‐spin electrons is introduced into an SCF wave function through the inclusion of configuration interaction has been assessed by an examination of the range and depth of such holes, and compared with the behavior of analogous Fermi distribution functions. Our results show that the range of Fermi correlation is consistently longer than that of the corresponding Coulomb correlation.

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