The resolution‐of‐the‐identity (RI) or density fitting (DF) approximation for the electron
repulsion integrals (ERIs) has become a standard component of accelerated and reduced …

We present the development and implementation of relativistic coupled cluster linear
response theory (CC-LR), which allows the determination of molecular properties arising …

Recently, a few diatomic and polyatomic molecules have been identified as prospective
systems for Doppler/Sisyphus cooling. Doppler/Sisyphus cooling allows us to decrease the …

The contribution of iodine-containing compounds to atmospheric new particle formation is
still not fully understood, but iodic acid and iodous acid are thought to be significant …

We introduce new correlation consistent effective core potentials (ccECPs) for the elements
I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with 4d, 5d, 6s, and 6p valence spaces. These ccECPs are …

Explicit embedding methods combined with the complex polarization propagator (CPP)
enable the modeling of spectroscopy for increasingly complex systems with a high density of …

The influence of the nuclear magnetization distribution effects on the hyperfine structure of
electronic states of thallium atom is studied within the relativistic coupled cluster theory …

The low-lying electronic states of ThF+, a possible candidate in the search for $\mathcal {P}
$-and $\mathcal {T} $-violation, have been studied using high-level correlated relativistic ab …

Recently implemented hybrid density functional methods of calculating nuclear magnetic
shielding using the two-component zeroth-order regular approximation approach (J. Phys …

The determination of the matrix elements of single-electron operators for the transitions
between electronic states (primarily, the dipole moments of electron transitions) is one of the …