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On the use of gaussian‐type functions in dirac–fock basis set expansion calculations
Author(s) -
Ishikawa Yasuyuki,
Sekino Hideo
Publication year - 1988
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560340849
Subject(s) - fock space , basis (linear algebra) , gaussian , dirac (video compression format) , sto ng basis sets , basis set , basis function , limit (mathematics) , quantum mechanics , physics , mathematical physics , mathematics , mathematical analysis , density functional theory , geometry , linear combination of atomic orbitals , neutrino
Dirac–Fock balanced Gaussian basis calculations that employ an extended nucleus model (see Ref. 11) have been performed on Be and Ne atoms by systematically enlarging the basis set. As expansion size increases, the total energy smoothly converges toward the numerical Dirac–Fock limit from above. The balanced expansion method does not introduce any of the variational instabilities that have plagued the early Dirac–Fock basis expansion calculations.