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Relativistic Gaussian basis sets for molecular calculations: Fully optimized single‐family exponent basis sets for HHg
Author(s) -
Watanabe Yoshihiro,
Tatewaki Hiroshi,
Koga Toshikatsu,
Matsuoka Osamu
Publication year - 2005
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.20313
Subject(s) - basis (linear algebra) , gaussian , exponent , basis function , sto ng basis sets , statistical physics , symmetry (geometry) , basis set , physics , chemistry , quantum mechanics , mathematics , molecule , geometry , linguistics , philosophy , linear combination of atomic orbitals
Relativistic single‐family exponent Gaussian basis sets for molecular calculations are presented for the 80 atoms 1 H through 80 Hg. The exponent parameters shared by Gaussian basis functions of all symmetry species are fully optimized. Two nucleus models of uniformly charged sphere and Gaussian charge distribution are considered and two kinds of basis sets are generated accordingly. The total energy errors are less than 2 mhartree in any atoms. Some of the present basis sets include small variational collapse (or prolapse), but test calculations show that they could be reliably applied to molecular calculations. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 48–52, 2006