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Simple recipe for implementing computation of first‐order relativistic corrections to electron correlation energies in framework of direct perturbation theory
Author(s) -
Klopper Wim
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19970115)18:1<20::aid-jcc3>3.0.co;2-1
Subject(s) - computation , perturbation theory (quantum mechanics) , coupled cluster , electronic correlation , physics , perturbation (astronomy) , relativistic quantum chemistry , simple (philosophy) , electron , statistical physics , mathematics , atomic physics , quantum mechanics , molecule , algorithm , philosophy , epistemology
The computation of the relativistic correction to the first order in 1/ c 2 , 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 SiH 4 ). © 1997 by John Wiley & Sons, Inc.