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Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree–Fock method
Author(s) -
Jorge F. E.,
Librelon P. R.,
Neto A. Canal
Publication year - 1998
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/(sici)1096-987x(199806)19:8<858::aid-jcc5>3.0.co;2-o
Subject(s) - hartree–fock method , gaussian , basis (linear algebra) , atomic physics , generator (circuit theory) , energy (signal processing) , sto ng basis sets , physics , quantum mechanics , chemistry , basis set , mathematics , density functional theory , geometry , power (physics) , linear combination of atomic orbitals
We have applied a discretized version of the generator coordinate Hartree–Fock method to generate adapted Gaussian basis sets for atoms Cs ( Z =55) to Lr ( Z =103). Our Hartree–Fock total energy results, for all atoms studied, are better than the corresponding Hartree–Fock energy results attained with previous Gaussian basis sets. For the atoms Cs to Lr we have obtained an energy value within the accuracy of 10 −4 to 10 −3 hartree when compared with the corresponding numerical Hartree–Fock total energy results. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 858–865, 1998