Influence of the choice of parameters and geometry of radicals on spin densities calculated by the Longuet-Higgins-Pople-Lefebvre method and by the unrestricted Hartree-Fock method

1971 ◽  
Vol 36 (9) ◽  
pp. 3382-3387 ◽  
Author(s):  
J. Tiňo
Keyword(s):  
Hartree Fock ◽  
Spin Densities

Methods for improving spin densities obtained from unrestricted Hartree—Fock wavefunctions

1978 ◽  
Vol 56 (1) ◽  
pp. 95-98 ◽  
Author(s):  
A.T. Amos ◽  
D.R. Beck ◽  
I.L. Cooper
Keyword(s):  
Hartree Fock ◽  
Spin Densities

Experimental and Theoretical Spin Densities in Two Alkyl Nitroxides

1993 ◽  
Vol 48 (1-2) ◽  
pp. 117-119 ◽  
Author(s):  
D. Bordeaux ◽  
J. X. Boucherleb ◽  
B. Delley ◽  
B. Gillon ◽  
E. Ressouehe ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Spin Density ◽  
Hartree Fock ◽  
Local Spin ◽  
Theoretical Predictions ◽  
Spin Densities

Abstract The spin density in the two alkyl nitroxide compounds 4-oxo-and 4-hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy (tempone and tempol) has been determined by polarised-neutron diffraction and compared to theoretical predictions obtained in both the Unrestricted Hartree-Fock and the Local Spin Density approaches.

Configuration interaction methods for improving unrestricted Hartree-Fock spin densities

1979 ◽  
Vol 52 (4) ◽  
pp. 329-340 ◽  
Author(s):  
A. Terry Amos ◽  
Donald R. Beck ◽  
Ian L. Cooper
Keyword(s):  
Configuration Interaction ◽  
Hartree Fock ◽  
Spin Densities
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