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Correlation Consistent Basis Sets for InCorrelation consistent basis sets are developed for a 13 electron correlation treatment of In atom. The basis sets are used in all-electron (AE) and effective core potential (ECP) calculations. The atomization energies of InCl and InCl3 are used as a test of the basis set. The results are extrapolated to the complete basis set (CBS) limit. The AE and ECP CCSD(T) CBS values are in very good mutal when the AE values are corrected for scalar relativistic effects. The best computed values are in good agreement with experiment.
Document ID
20020073519
Acquisition Source
Ames Research Center
Document Type
Abstract
Authors
Bauschlicher, Charles W., Jr. (NASA Ames Research Center Moffett Field, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1999
Subject Category
Atomic And Molecular Physics
Funding Number(s)
PROJECT: RTOP 519-40-12
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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