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The application of ab initio calculations to molecular spectroscopyThe state of the art in ab initio molecular structure calculations is reviewed with an emphasis on recent developments, such as full configuration-interaction benchmark calculations and atomic natural orbital basis sets. It is found that new developments in methodology, combined with improvements in computer hardware, are leading to unprecedented accuracy in solving problems in spectroscopy.
Document ID
19900029215
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 14, 2013
Publication Date
January 1, 1989
Publication Information
Publication: Comments on Atomic and Molecular Physics
Volume: 23
Issue: 1-2,
ISSN: 0010-2687
Subject Category
Inorganic And Physical Chemistry
Accession Number
90A16270
Distribution Limits
Public
Copyright
Other

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