Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers

1993 ◽  
Vol 84 (4-5) ◽  
pp. 271-287 ◽  
Author(s):  
Alistair P. Rendell ◽  
Timothy J. Lee ◽  
Andrew Komornicki ◽  
Stephen Wilson
Keyword(s):  
Perturbation Theory ◽  
Fourth Order ◽  
Distributed Memory ◽  
Order Perturbation ◽  
Order Perturbation Theory

Field-Dependence of Chemical Shifts in Colbalt(III) N.M.R. Spectroscopy. Theoretical Predictions

1979 ◽  
Vol 32 (1) ◽  
pp. 1 ◽  
Author(s):  
DM Doddrell ◽  
DT Pegg ◽  
MR Bendell
Keyword(s):  
Perturbation Theory ◽  
Field Dependence ◽  
Fourth Order ◽  
Chemical Shifts ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Chemical Shielding ◽  
Field Dependent ◽  
Theoretical Predictions ◽  
Shielding Tensor

Ramsey's suggestion of fourth-order perturbation theory contribution to a field-dependent chemical shielding arising from paramagnetic currents is more closely examined. The effect is shown to be opposite in sign to the field-invariant chemical shielding tensor and, for cobalt(111) chemical shifts, only becomes important for some complexes for field strengths in excess of 20T.

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