Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds.

Anatoly V. Titov, Nikolai S. Mosyagin, Timur A. Isaev, Aleksander N. Petrov

  The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described.  The advantages and disadvantages of the Dirac-Coulomb-Breit Hamiltonian, Huzinaga-type potential, shape-consistent Relativistic Effective Core Potential (RECP) and Generalized RECP are discussed.
  The nonvariational technique of the electronic structure restoration in atomic cores after the RECP calculation of a molecule is presented.
  The features of the approaches accounting for electron correlation, the configuration interaction and coupled cluster methods, are also described. The results of calculations on E113, E114, U and other heavy-atom systems are presented.