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New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac‐Fock method
Author(s) -
De Macedo L. G. M.,
Morgon N. H.,
Haiduke R. L. A.,
Barbosa R. C.,
Da Silva A. B. F.
Publication year - 2005
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.20555
Subject(s) - fock space , basis (linear algebra) , sto ng basis sets , gaussian , open shell , basis function , generator (circuit theory) , physics , quantum mechanics , truncation (statistics) , dirac (video compression format) , basis set , atomic physics , mathematics , geometry , density functional theory , power (physics) , statistics , linear combination of atomic orbitals , neutrino
The generator coordinate Dirac‐Fock (GCDF) method and the downhill simplex algorithm were applied to generate new adapted Gaussian basis sets for relativistic closed shell atoms from He ( Z = 2) to Ba ( Z = 56). These new basis sets have a size reduction of about 30% when compared to previous GCDF adapted basis sets, and are as compact as some corresponding nonrelativistic Gaussian basis sets. The truncation error is in a millihartree order of magnitude and the optimization scheme adopted here allowed the l ‐ and l + relativistic symmetries to be different. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005