Dimitri N. Laikov

TL;DR: The PRIRODA program suite as discussed by the authors is designed for the study of complex molecular systems by density functional theory, at the MP2, MP3, and MP4 levels of multiparticle perturbation theory, and by the coupled-cluster single and double excitations method (CCSD) with the application of parallel computing.

TL;DR: In this article, a general approach for obtaining systematic sequences of atomic single-particle basis sets for use in correlated electronic structure calculations of molecules was developed, and all the constituent functions are defined as the solutions of variational problems.

TL;DR: Theoretical investigation of the reaction mechanism is made, and it shows that the attachment reaction should have no barrier in the gas phase, which would allow the conclusion that the low-temperature attachment of F atom to the asymmetric C=C bonds of C(70) molecule shows remarkably high selectivity.

TL;DR: A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended set of orthogonalized atom-centered basis functions, to yield good dipole polarizabilities and improved intermolecular potentials with dispersion terms.

TL;DR: In this article, a new kind of atomic polarization functionals, whose minimization yields additional sets of diffuse functions that help to calculate better molecular electron affinities, polarizabilities, and intermolecular dispersion interactions, are defined.