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NEAR-DIRAC-HARTREE-FOCK RESULTS FOR FIRST-ROW ATOMS CALCULATED WITH GTO BASIS-SETS

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Title NEAR-DIRAC-HARTREE-FOCK RESULTS FOR FIRST-ROW ATOMS CALCULATED WITH GTO BASIS-SETS
 
Creator DATTA, SN
 
Subject gaussian-basis sets
 
Description Relativistic basis sets for first-row atoms have been constructed by using the near-Hartree-Fock (nonrelativistic) eigenvectors calculated by Partridge. These bases generate results of near-Dirac-Hartree-Fock quality. Relativistic total and orbital energies, relativistic corrections to the total energy, and magnetic interaction energies for the first-row atoms have been presented. The smallest Gaussian expansions (13s8p expansions) yield Dirac-Hartree-Fock total energies accurate through six significant digits, while the largest expansions (18s13p expansions) give these energies accurate through seven significant digits. These results are more accurate than some of the results reported earlier, particularly for the open-shell atoms, indicating that the basis employed is reasonably economical for relativistic calculations. (C) 1995 , Inc.
 
Publisher JOHN WILEY & SONS INC
 
Date 2011-08-16T10:37:46Z
2011-12-26T12:54:54Z
2011-12-27T05:43:17Z
2011-08-16T10:37:46Z
2011-12-26T12:54:54Z
2011-12-27T05:43:17Z
1995
 
Type Article
 
Identifier INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 56(2), 91-95
0020-7608
http://dx.doi.org/10.1002/qua.560560204
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9475
http://hdl.handle.net/10054/9475
 
Language en