ChemInform Abstract: ON THE USE OF LOCALIZED ORBITALS FOR DETERMINATION OF CONTRACTED GAUSSIAN BASIS SETS IN AB INITIO MOLECULAR CALCULATIONS

1974 ◽  
Vol 5 (49) ◽  
pp. no-no
Author(s):  
M. URBAN ◽  
R. POLAK
Keyword(s):  
Ab Initio ◽  
Localized Orbitals ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Molecular Calculations

Systematic sequences of well-balanced Gaussian basis sets

1994 ◽  
Vol 72 (7) ◽  
pp. 1741-1752 ◽  
Author(s):  
Mariusz Klobukowski
Keyword(s):  
Molecular Structure ◽  
Ab Initio ◽  
Basis Set ◽  
Basis Sets ◽  
Structure And Properties ◽  
Gaussian Basis Sets ◽  
Molecular Calculations

Systematic sequences of Gaussian basis sets with controlled energy errors for the studies of convergence of the basis set effects on the computed results of molecular calculations are presented. The basis sets were prepared for atoms H–Ne and Al–Ar and may be used in systematic ab initio ad limitem studies of molecular structure and properties.

Relativistic Gaussian basis sets for molecular calculations: H–Xe

2001 ◽  
Vol 115 (8) ◽  
pp. 3561-3565 ◽  
Author(s):  
Toshikatsu Koga ◽  
Hiroshi Tatewaki ◽  
Osamu Matsuoka
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Molecular Calculations

Preparation of small atomic Gaussian basis sets for molecular calculations

1983 ◽  
Vol 94 (1-2) ◽  
pp. 197-199 ◽  
Author(s):  
Jan Andzelm ◽  
Elżbieta Radzio-Andzelm ◽  
Mariusz Klobukowski
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Molecular Calculations

Evaluation of Gaussian basis sets in ab initio

1983 ◽  
Vol 111 ◽  
pp. 387-396 ◽  
Author(s):  
John W. Jost ◽  
Chester T. O'Konski
Keyword(s):  
Ab Initio ◽  
Basis Sets ◽  
Gaussian Basis Sets

Gaussian basis sets for ab initio calculation of NLO properties of polyatomic molecules

2010 ◽  
Vol 10 (3-6) ◽  
pp. 239-256
Author(s):  
Diego Paschoal ◽  
Marcello F. Costa ◽  
Georgia M.A. Junqueira ◽  
Hélio F. Dos Santos
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Polyatomic Molecules ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Nlo Properties
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