Correlation energy functionals dependent on an effective number of electrons: Charged species and equilibrium geometries

2005 ◽  
Vol 123 (14) ◽  
pp. 144111
Author(s):  
Ángel J. Pérez-Jiménez ◽  
Luis Pastor-Abia ◽  
José M. Pérez-Jordá
Keyword(s):  
Correlation Energy ◽  
Effective Number ◽  
Energy Functionals ◽  
Charged Species ◽  
Equilibrium Geometries

An analysis of the integrand occurring in correlation energy functionals

1994 ◽  
Vol 52 (4) ◽  
pp. 705-710
Author(s):  
Alessandro Fortunelli ◽  
Oriano Salvetti
Keyword(s):  
Correlation Energy ◽  
Energy Functionals

Improvement of Multiconfigurational Wave Functions and Energies by Correlation Energy Functionals

1998 ◽  
Vol 102 (52) ◽  
pp. 10900-10902 ◽  
Author(s):  
Federico Moscardó ◽  
Francisco Muñoz-Fraile ◽  
Angel J. Pérez-Jiménez ◽  
José M. Pérez-Jordá ◽  
Emilio San-Fabián
Keyword(s):  
Correlation Energy ◽  
Wave Functions ◽  
Energy Functionals

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.

scholarly journals An analysis of the integrand occurring in correlation energy functionals

1995 ◽  
Vol 55 (6) ◽  
pp. 493-493
Author(s):  
Alessandro Fortunelli ◽  
Oriano Salvetti
Keyword(s):  
Correlation Energy ◽  
Energy Functionals
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