Xα local spin density calculations of the 1:1 hydrogen-bonded complexes formed by water, ammonia, and hydrogen fluoride

1990 ◽  
Vol 68 (7) ◽  
pp. 1233-1237 ◽  
Author(s):  
E. C. Vauthier ◽  
V. Barone ◽  
C. Minichino ◽  
S. Fliszàr
Keyword(s):  
Spin Density ◽  
Basis Sets ◽  
Local Spin Density Approximation ◽  
Hartree Fock ◽  
Dissociation Energies ◽  
Local Spin ◽  
Extended Basis ◽  
Selection Of ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The dissociation energies of the 1:1 hydrogen-bonded complexes formed by NH3, H2O, and HF were computed in the LCGTO-Xα local spin density approximation using extended basis sets. Attention was given to the appropriate selection of α. The order of stability of the various complexes reflects well their acid–base properties, in general agreement with experimental data and refined post Hartree–Fock computations. Keywords: hydrogen bonds, Xα method, local spin density method.

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

1992 ◽  
Vol 70 (2) ◽  
pp. 560-571 ◽  
Author(s):  
Nathalie Godbout ◽  
Dennis R. Salahub ◽  
Jan Andzelm ◽  
Erich Wimmer
Keyword(s):  
Spin Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Dipole Moments ◽  
Optimization Technique ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Dissociation Energies ◽  
Gaussian Type ◽  
Local Spin

Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations. This first paper deals with the atoms boron through neon. Subsequent papers will provide a list through xenon. The basis sets have been tested for their ability to give equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments. These results indicate that the present optimization technique yields reliable basis sets for molecular calculations. Keywords: Gaussian basis sets, density functional theory, boron–neon, geometries, energies of reactions.

SIC-LSD study of δ-Pu and PuO2±x

2003 ◽  
Vol 802 ◽  
Author(s):  
L. Petit ◽  
A. Svane ◽  
Z. Szotek ◽  
W. M. Temmerman
Keyword(s):  
Spin Density ◽  
Ground State ◽  
Electronic Structures ◽  
The Self ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Ground State Configuration ◽  
Local Spin ◽  
Δ Phase ◽  
State Configuration

ABSTRACTThe electronic structures of actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the 5f electron manifold is considered to consist of both localized and delo-calized states, and by varying their relative proportions the energetically most favourable (ground state) configuration can be established. Specifically, we discuss elemental Pu in its δ-phase, and the effects of adding O to PuO2.

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