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- single-point energy calculations with any point groups and (nearly) all Hamiltonians, implemented in DIRAC (4c-DC, X2Cmmf, 2c-ECP, non-relativistic);
- ground state energy calculations: CCSD, CCSD(T), CCSDT-n (n=1,2,3), CCSDT models;
- FS-MRCC method (CCSD, CCSDT-1,2,3, CCSDT[3]) for excited states is implemented for the (0h1p), (1h0p), (1h1p), (0h2p), (2h0p), (0h3p) [2] Fock space sectors;
- fast and powerful finite-order method for calculations of diagonal and off-diagonal matrix elements of one-electron property operators [8];
- (unrelaxed) analytic density matrix and properties for ground-state CCSD and CCSD(T);
- intermediate Hamiltonians for incomplete main model spaces [7];
- "dynamic" energy denominators shifts [4] as a solution of the intruder-state problem;
- Padé extrapolation to the zero-shift limit [5];
- finite-field transition moments calculations [6];
- quasidiabatization of SO-coupled states and SO extraction [4].

- OpenMP parallelization (for shared-memory systems);
- parallel calculations on NVIDIA GPUs using the CUDA platform.

A. V. Oleynichenko, A. Zaitsevskii, E. Eliav, Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program Package.

[1] A. V. Oleynichenko, A. Zaitsevskii, E. Eliav

Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program Package

[2] L. V. Skripnikov, A. V. Oleynichenko, A. V. Zaitsevskii, D. E. Maison, A. E. Barzakh

Relativistic Fock space coupled-cluster study of bismuth electronic structure to extract the Bi nuclear quadrupole moment

[3] A. V. Oleynichenko, A. Zaitsevskii, L. V. Skripnikov, E. Eliav

Relativistic Fock-Space Coupled Cluster Method for Many-Electron Systems: Non-Perturbative Account for Connected Triple Excitations

[4] A. Zaitsevskii, N. S. Mosyagin, A. V. Stolyarov, E. Eliav

Approximate relativistic coupled-cluster calculations on heavy alkali-metal diatomics: Application to the spin-orbit-coupled A

[5] A. Zaitsevskii, E. Eliav

Padé extrapolated effective Hamiltonians in the Fock space relativistic coupled cluster method

[6] A. V. Zaitsevskii, L. V. Skripnikov, A. V. Kudrin, A. V. Oleinichenko, E. Eliav, A. V. Stolyarov

Electronic Transition Dipole Moments in Relativistic Coupled-Cluster Theory: the Finite-Field Method

[7] A. Zaitsevskii, N. S. Mosyagin, A. V. Oleynichenko, E. Eliav

Generalized relativistic small-core pseudopotentials accounting for quantum electrodynamic effects: construction and pilot applications

[8] A. Zaitsevskii, A. V. Oleynichenko, E. Eliav

Theoretical molecular spectroscopy of actinide compounds: the ThO molecule