Premium
Accurate relativistic adapted gaussian basis sets for francium through ununoctium without variational prolapse and to be used with both uniform sphere and gaussian nucleus models
Author(s) -
Teodoro Tiago Quevedo,
Haiduke Roberto Luiz Andrade
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23400
Subject(s) - gaussian , basis (linear algebra) , fock space , sto ng basis sets , dirac (video compression format) , basis set , physics , relativistic quantum chemistry , dirac equation , polynomial , mathematics , mathematical physics , quantum mechanics , mathematical analysis , geometry , density functional theory , linear combination of atomic orbitals , neutrino
Accurate relativistic adapted Gaussian basis sets (RAGBSs) for 87 Fr up to 118 Uuo atoms without variational prolapse were developed here with the use of a polynomial version of the Generator Coordinate Dirac‐Fock method. Two finite nuclear models have been used, the Gaussian and uniform sphere models. The largest RAGBS error, with respect to numerical Dirac‐Fock results, is 15.4 miliHartree for Ununoctium with a basis set size of 33 s 30 p 19 d 14 f functions. © 2013 Wiley Periodicals, Inc.