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Near Hartree-Fock quality GTO basis sets for the second-row atomsEnergy optimized, near Hartree-Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are presented for the ground states of the second-row atoms for Na(2P), Na(+), Na(-), Mg(3P), P(-), S(-), and Cl(-). In addition, optimized supplementary functions are given for the ground state basis sets to describe the negative ions, and the excited Na(2P) and Mg(3P) atomic states. The ratios of successive orbital exponents describing the inner part of the 1s and 2p orbitals are found to be nearly independent of both nuclear charge and basis set size. This provides a method of obtaining good starting estimates for other basis set optimizations.
Document ID
19870013044
Acquisition Source
Legacy CDMS
Document Type
Preprint (Draft being sent to journal)
Authors
Partridge, Harry
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
September 5, 2013
Publication Date
May 1, 1987
Subject Category
Atomic And Molecular Physics
Report/Patent Number
NASA-TM-89449
A-87178
NAS 1.15:89449
Report Number: NASA-TM-89449
Report Number: A-87178
Report Number: NAS 1.15:89449
Accession Number
87N22477
Funding Number(s)
PROJECT: RTOP 506-43-11
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.
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