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A full CI treatment of Ne atom - A benchmark calculation performed on the NAS CRAY 2Full CI calculations are performed for Ne atom using Gaussian basis sets of up to triple-zeta plus double polarization quality. The total valence correlation energy through double, triple, quadruple and octuple excitations is compared for eight different basis sets. These results are expected to be an important benchmark for calibrating methods for estimating the importance of higher excitations.
Document ID
19860060520
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Bauschlicher, C. W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, S. R.
(NASA Ames Research Center Moffett Field, CA, United States)
Partridge, H.
(NASA Ames Research Center Moffett Field, CA, United States)
Taylor, P. R.
(Eloret Institute Sunnyvale, CA, United States)
Date Acquired
August 12, 2013
Publication Date
May 16, 1986
Publication Information
Publication: Chemical Physics Letters
Volume: 126
ISSN: 0009-2614
Subject Category
Solid-State Physics
Accession Number
86A45258
Distribution Limits
Public
Copyright
Other

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