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Full CI benchmark calculations on CH3Full CI calculations have been performed on the CH3 radical. The full CI results are compared to those obtained using CASSCF/multireference CI and coupled-pair functional methods, both at the equilibrium CH distance and at geometries with the three CH bonds extended. In general, the performance of the approximate methods is similar to that observed in calculations on other molecules in which one or two bonds were stretched.
Document ID
19870056062
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Taylor, Peter R.
(Eloret Institute Sunnyvale, CA, United States)
Date Acquired
August 13, 2013
Publication Date
May 15, 1987
Publication Information
Publication: Journal of Chemical Physics
Volume: 86
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
87A43336
Distribution Limits
Public
Copyright
Other

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