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On the performance of large Gaussian basis sets for the computation of total atomization energiesThe total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.
Document ID
19930027523
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Martin, J. M. L.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 15, 2013
Publication Date
October 1, 1992
Publication Information
Publication: Journal of Chemical Physics
Volume: 97
Issue: 7
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
93A11520
Distribution Limits
Public
Copyright
Other

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