70 citations · 233 across the 9 of their papers we have counts for
5 papers · 1 filter
F-12 density matrices and cumulants from the explicitly connected coupled-cluster theory
Aleksandra M. Tucholska, Marcin Modrzejewski, Robert Moszynski
We present the expansion to the expectation value coupled cluster theory (XCC) to the wavefunctions that include the inter electronic distances explicitly. We have extende…
Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches
Aleksander P. Woźniak, Maciej Lewenstein, Robert Moszyński
Time-dependent quantum chemical methods coupled to Gaussian basis sets are gaining popularity in modeling the electron dynamics of atoms and molecules interacting with intense lase…
Transition moments between excited electronic states from the Hermitian formulation of the coupled cluster quadratic response function
Aleksandra Tucholska, Michal Lesiuk, Robert Moszynski
We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory…
Calculation of the molecular integrals with the range-separated correlation factor
Michał Silkowski, Michał Lesiuk, Robert Moszynski
Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel s…
Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. III. Case study of the beryllium dimer
Michał Lesiuk, Michał Przybytek, Monika Musiał +2
In this paper we present results of ab-initio calculations for the beryllium dimer with basis set of Slater-type orbitals (STOs). Nonrelativistic interaction energy of the system i…