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Near Hartree-Fock quality Gaussian type orbital basis sets for the first- and third-row atomsEnergy-optimized, near Hartree-Fock (NHF) quality Gaussian type orbital (GTO) basis sets are reported for the second-row (Li to Ne) and fourth-row (K to Kr) atoms. The most accurate basis sets reported for the second row are (18s 13p) sets which are with 4 micro E(H) of the numerical Hartree-Fock (NHF) results. For B to Ne basis sets with more than 15s functions are quadruple zeta in the valence space. For the second-row transition metal atoms the (20s 12p 9d) basis sets are triple zeta in the valence space and are approximately equivalent to Clementi and Roetti's accurate Slater type orbital sets. Supplementing the (20s 12p 9d) basis sets optimized for the lowest state with the 4s(2)3d(n) occupation with a diffuse d function gives self-consistent-field energy separations to the 4s(1)3d(n+1) and 3d(n+2) states which are within 100 micro E(H) of the NHF results. The most accurate basis sets for the transition metal atoms are with 30 micro E(H) of the NHF results. In addition, energy optimized sets are reported for He(3P), Li(2P) and Be(3P).
Document ID
19890016686
Acquisition Source
Legacy CDMS
Document Type
Technical Memorandum (TM)
Authors
Partridge, Harry
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
September 6, 2013
Publication Date
January 1, 1989
Subject Category
Inorganic And Physical Chemistry
Report/Patent Number
A-88314
NAS 1.15:101044
NASA-TM-101044
Meeting Information
Meeting: American Chemical Congress and the 195th ACS National Meeting
Location: Toronto, Ontario
Country: Canada
Start Date: June 5, 1988
End Date: June 11, 1988
Accession Number
89N26057
Funding Number(s)
PROJECT: RTOP 505-43-11
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.
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