Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements.

In this study, we report a comprehensive calculation of the static dipole polarizabilities of group 12 elements using the finite-field approach combined with the relativistic coupled-cluster method, including single, double, and perturbative triple excitations. Relativistic effects are systematically investigated, including scalar-relativistic, spin-orbit coupling (SOC), and fully relativistic Dirac-Coulomb contributions. The final recommended polarizability values are 37.

The significance of fluctuating charges for molecular polarizability and dispersion coefficients.

The influence of fluctuating charges or charge flow on the dynamic linear response properties of isolated molecules from the TS42 database is evaluated, with particular emphasis on dipole polarizability and C6 dispersion coefficients. Two new descriptors are defined to quantify the charge-flow contribution to response properties, making use of the recoupled dipole polarizability to separate isotropic and anisotropic components. Molecular polarizabilities are calculated using the "frequency-dependent atom-condensed Kohn-Sham density functional theory approximated to second order," i.

A new framework for frequency-dependent polarizable force fields.

A frequency-dependent extension of the polarizable force field "Atom-Condensed Kohn-Sham density functional theory approximated to the second-order" (ACKS2) [Verstraelen et al., J. Chem.