Accurate Analytical Self-Consistent-Field Functions for Atoms. VIII. The Ground States ofK+, K, and Ca

1966 ◽  
Vol 141 (1) ◽  
pp. 174-175 ◽  
Author(s):  
Miroslav Synek ◽  
Albert E. Rainis ◽  
Clemens C. J. Roothaan
1968 ◽  
Vol 46 (24) ◽  
pp. 2749-2751 ◽  
Author(s):  
R. J. Turner ◽  
L. E. H. Trainor

It is shown that the 5/2+ spins of the ground states in 25Al and 25Mg are evidence for hexadecapole contributions to the Nilsson model for the self-consistent field.


1956 ◽  
Vol 52 (4) ◽  
pp. 698-702 ◽  
Author(s):  
E. Cicely Ridley

ABSTRACTPreliminary self-consistent field calculations without exchange have been performed for the ground states of the structures In3+ and Sb3+. The results are presented.


1997 ◽  
Vol 7 (C2) ◽  
pp. C2-515-C2-516
Author(s):  
H. Agren ◽  
L. G.M. Pettersson ◽  
V. Carravetta ◽  
Y. Luo ◽  
L. Yang ◽  
...  

Author(s):  
Daniel Lambrecht ◽  
Eric Berquist

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.


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