Second and third derivatives of the linear combination of Gaussian type orbitals–local spin density energy

1990 ◽  
Vol 92 (9) ◽  
pp. 5422-5429 ◽  
Author(s):  
R. Fournier
Keyword(s):  
Linear Combination ◽  
Spin Density ◽  
Gaussian Type ◽  
Local Spin ◽  
Derivatives Of

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.

Local spin-density theory of spin-glasses

1996 ◽  
Vol 157-158 ◽  
pp. 619-621 ◽  
Author(s):  
Ch. Becker ◽  
J. Hafner ◽  
R. Lorenz
Keyword(s):  
Spin Density ◽  
Spin Glasses ◽  
Local Spin
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