An overview is presented of the theory of X-ray Raman scattering. Second-order
perturbation theory for the interaction between matter and light is used as a common starting …

The basis-set convergence towards the numerical limit of the Hartree–Fock total energy and
binding energy is investigated for the correlation-consistent cc-pVXZ basis sets. For both …

We propose and evaluate an approach for simulating vibronic profiles in two-photon
absorption (TPA) of polyatomic molecules accounting for both Franck–Condon and …

The hydration free energy, structure, and dynamics of the zinc divalent cation are studied
using a polarizable force field in molecular dynamics simulations. Parameters for the Zn2+ …

We present density-functional theory and calculations for two-photon absorption spectra of
molecules. The two-photon absorption cross sections are defined in terms of the single …

The electric dipole moments (μ) of BH and HF are computed in conventional calculations
employing different correlation-consistent basis sets at the levels of Hartree–Fock theory …

Time-dependent hybrid density functional theory in combination with polarized continuum
model has been applied to study the solvent effects on the geometrical and electronic …

Two-photon absorption TPA in organic molecules has attracted attention in the literature for
its potential use in a variety of technical applications, see for instance Ref. 1 and references …

The Faraday B term of magnetic circular dichroism is expressed in terms of single residues
of quadratic response functions. These residues contain, however, singularities where the …

An ab initio investigation of the quadrupole moment, the polarizability anisotropy and the
temperature-independent term entering the electric-field-gradient-induced birefringence …