LCAO—MO–SCF Calculations on LiH Using Gaussian Basis Set

1966 ◽  
Vol 44 (5) ◽  
pp. 1849-1855 ◽  
Author(s):  
I. G. Csizmadia
Keyword(s):  
Basis Set ◽  
Gaussian Basis Set ◽  
Scf Calculations ◽  
Lcao Mo

A Systematic abinitio LCAO–MO–SCF Study of the Ionization Potentials, Electron, Proton, Hydrogen, and Hydride Affinities of SHn Molecules and Ions

1975 ◽  
Vol 53 (24) ◽  
pp. 3747-3756 ◽  
Author(s):  
Roy E. Kari ◽  
Imre G.A Csizmadia
Keyword(s):  
Ionization Potentials ◽  
Basis Set ◽  
Charged Species ◽  
Polarization Functions ◽  
Gaussian Basis Set ◽  
Equilibrium Geometries ◽  
Lcao Mo

Equilibrium geometries and energies are obtained for SHn (n = 0, 1, 2, 3) neutral and charged species by the Roothaan LCAO–MO–SCF method. A large gaussian basis set including d and p polarization functions was employed. The calculated ionization potentials, electron, proton, hydrogen, and hydride affinities are discussed as well as compared with similar previously calculated properties for OHn (n = 0, 1, 2, 3) species.

Formulation of theLCAS MS SCF method within the Gaussian basis set

1980 ◽  
Vol 18 (1) ◽  
pp. 65-71 ◽  
Author(s):  
Szczepan Roszak ◽  
Henryk Chojnacki
Keyword(s):  
Basis Set ◽  
Gaussian Basis Set

Proper correction for the basis set superposition error in SCF calculations of intermolecular interactions

1987 ◽  
Vol 61 (1) ◽  
pp. 233-247 ◽  
Author(s):  
Maciej Gutowski ◽  
Frans B. Van Duijneveldt ◽  
Grzegorz Chałasiński ◽  
Lucjan Piela
Keyword(s):  
Intermolecular Interactions ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Scf Calculations

Highly accurate relativistic universal Gaussian basis set for Dirac-Fock-Breit calculations

2005 ◽  
Vol 102 (1) ◽  
pp. 1-7 ◽  
Author(s):  
L. G. M. De Macedo ◽  
R. C. Barbosa ◽  
A. B. F. da Silva
Keyword(s):  
Basis Set ◽  
Gaussian Basis Set

Optimized Gaussian basis set for second row transition metals

1982 ◽  
Vol 77 (4) ◽  
pp. 1921-1929 ◽  
Author(s):  
Marvin E. Friedlander ◽  
James M. Howell ◽  
Grace Snyder
Keyword(s):  
Transition Metals ◽  
Basis Set ◽  
Gaussian Basis Set
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