ISSN:
0192-8651
Schlagwort(e):
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
The computation of the relativistic correction to the first order in 1/c2, where c is the velocity of light, is implemented at the levels of coupled cluster and many-body perturbation theory. The relativistic correction is obtained by applying direct perturbation theory through the first order, and it is shown that its implementation is straightforward if analytical energy gradients of the methods under consideration are available. Preliminary results were obtained by a numerical procedure and are reported for some closed-shell atoms (He, Be, Ne, and Ar) and molecules (CuH and SiH4). © 1997 by John Wiley & Sons, Inc.
Zusätzliches Material:
4 Tab.
Materialart:
Digitale Medien
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