Department of Innovations, B.P.Konstantinov Petersburg Nuclear Physics Institute, NRC "Kurchatov Institute", group leader; Chemistry Department, Moscow state University, principal researcher.

- many-body perturbation theory
- theory of effective operators
- relativistic quantum chemistry
- theoretical chemistry of superheavy elements

- multireference relativistic coupled cluster theory
- first-principle based modeling of superheavy element properties
- theoretical chemistry of early transuranium elements

The code is designed to perform

- finite-field transition dipole moment calculations (A.V. Zaitsevskii, L.V. Skripnikov, A.V. Kudrin, A.V. Oleinichenko, E. Eliav, A.V. Stolyarov, Optics and Spectroscopy, 124, 4, 451-456 (2018))
- quasidiabatization by projection ( A. Zaitsevskii, N.S. Mosyagin, A.V. Stolyarov, E. Eliav, Phys. Rev. A, 96, 022516 (2017))
- Pade extrapolation of effective Hamiltonians (A. Zaitsevskii, E. Eliav. Int. J. Quantum Chem. 118 (23), e25772 (2018))

It is supposed that the effective Hamiltonians are obtained using Fock space relativistic coupled cluster facility of DIRAC, a relativistic ab initio electronic structure program (release DIRAC17 or later) or EXP-T code.

You can click here to download the source tarball (18 K). See the readme file therein for further instructions.

**Electronic structure modelling for complex systems**

- preliminary notes
- designations
- one-electron approximation
- density functional theory
- colloquium
- beyond DFT
- pseudopotentials
- minimum program

** Relativistic many-electron theory**

- 1 Dirac equation
- 2 Non-relativistic limit and relativistic perturbation theory
- 3 Many-electron problem
- 4 Relativistic symmetry
- 5 Approximate relativistic electronic structure methods
- 6 Quasirelativistic (2c) methods. 2c pseudopotentials
- Relativistic theory of molecular electronic structure. Manual, 2005

** Theory of effective operators and relativistic quantum chemistry in four hours**

email: azaitsevskii@pnpi.spb.ru or zaitsevskii_av@pnpi.nrcki.ru

Telephone/Fax: +7-(81371)-46106