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Optimization of Gaussian basis sets for Dirac-Hartree-Fock calculations

✍ Scribed by Dyalll, Kenneth G.; Fægri, Knut

Book ID
120242839
Publisher
Springer
Year
1996
Tongue
English
Weight
831 KB
Volume
94
Category
Article
ISSN
1432-2234

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Gaussian basis sets leading to wavefunctions with atomic total energies within I m&, of the Hartree-Fock values were prepared using the well-tempered formula for atoms Ga through Rn. Recently, Huzinaga and Miguel [I], improving upon the earlier work [ 21, reported results of matrix