Two-step method for precise calculation of core properties in molecules

  title={Two-step method for precise calculation of core properties in molecules},
  author={A.V.Titov and N.S.Mosyagin and A.N.Petrov and T.A.Isaev},
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for relativistic effects. Unfortunately, completely relativistic treatment of molecules containing heavy elements is very consuming already at the stages of calculation and transformation of two-electron integrals with a basis set of four-component spinors. In turn, the… 

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