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Adapted relativistic prolapse‐free Gaussian basis sets for closed shell atoms up to nobelium and to be used with the uniform sphere nucleus model
Author(s) -
De Macedo Luiz Guilherme M.,
Haiduke Roberto L. A.,
Comar Moacyr,
Da Silva Albérico B. F.
Publication year - 2006
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.21076
Subject(s) - gaussian , basis (linear algebra) , discretization , sto ng basis sets , physics , generator (circuit theory) , open shell , polynomial , quantum mechanics , statistical physics , classical mechanics , mathematics , mathematical analysis , geometry , electron , atomic orbital , power (physics) , linear combination of atomic orbitals
Prolapse‐free relativistic Gaussian basis sets are presented for all the closed‐shell elements up to nobelium, using the spherical nuclear model. These relativistic Gaussian basis sets were generated using the polynomial version of the generator coordinate Dirac–Fock (p‐CGDF) method with the goal of obtaining an energy difference with respect to numerical results in the millihartree order of magnitude, resulting in a good balance between cost and accuracy. The discretization parameters for generating the Gaussian exponents are also presented. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006