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relativistic_corrections [2020/06/11 18:17] – external edit 127.0.0.1relativistic_corrections [2022/08/16 14:15] (current) – external edit 127.0.0.1
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 D. Peng, M. Reiher, TCA 131, 1081 (2012). D. Peng, M. Reiher, TCA 131, 1081 (2012).
  
-===== Example for computing relativistic corrections ===== +See [[program_control#example_for_computing_relativistic_corrections|here]] for an example for computing relativistic corrections.
- +
-<code - examples/ar2_rel.inp> +
-***,ar2 +
-geometry={ar1;ar2,ar1,r}   !geometry definition +
-r=2.5 ang                  !bond distance +
-{hf;                       !non-relativisitic scf calculation +
-expec,rel,darwin,massv}    !compute relativistic correction using Cowan-Griffin operator +
-e_nrel=energy              !save non-relativistic energy in variable enrel +
-show,massv,darwin,erel     !show individual contribution and their sum +
- +
-dkroll=1                   !use douglas-kroll one-electron integrals +
-hf;                        !relativistic scf calculation +
-e_dk=energy                !save relativistic scf energy in variable e_dk. +
-show,massv,darwin,erel     !show mass-velocity and darwin contributions and their sum +
-show,e_dk-e_nrel           !show relativistic correction using Douglas-Kroll +
-</code> +