The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

Gas phase mid‐infrared spectroscopy of molecular ions can nowadays be performed with
high performance mass spectrometers coupled to free electron lasers (FEL). The wide and …

Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium-and large-sized molecular systems beyond the harmonic …

We present an implementation of analytical second-order geometric derivatives for density
functional methods using Gaussian basis sets. Key features include a stable and efficient …

The present work reports a theoretical study of the infrared spectra of chemical structures
that are suitable to the description of the surface chemistry of carbon materials. Prior to any …

This paper compares harmonic and anharmonic zero-point energies and thermodynamic
functions for a number of molecules of small and medium size. Anharmonic corrections …

Scaling factors for obtaining fundamental vibrational frequencies from harmonic frequencies
calculated at six of the most commonly used levels of theory have been determined from …

Calculated harmonic vibrational frequencies systematically deviate from experimental
vibrational frequencies. The observed deviation can be corrected by applying a scale factor …

We report calculations of the frequency-dependent electric dipole− magnetic dipole
polarizability tensor, βαβ (ν), using ab initio density functional theory (DFT). Gauge invariant …

Extensive calculations on a large set of free radicals containing atoms of the second and
third row show that the B3LYP/N07D computational model provides remarkably accurate …