TITLE

An ab initio study of CrC: A comparison of different levels of theory including density

AUTHOR(S)
Maclagan, Robert G. A. R.; Scuseria, Gustavo E.
PUB. DATE
January 1997
SOURCE
Journal of Chemical Physics;1/22/1997, Vol. 106 Issue 4, p1491
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Compares various ab initio methods with density functional models for the states of the chromium-carbon compound CrC. Ground state of CrC; Harmonic vibrational frequency; Hybrid density functional calculations; Higher level multireference configuration interaction calculations.
ACCESSION #
4148987

 

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