Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …

This Feature Article starts highlighting some recent experimental and theoretical advances
in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this …

An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …

The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

This article primarily discusses the utility of vibrational perturbation theory for the prediction
of X–H stretching vibrations with particular focus on the specific variant, second-order …

The paper describes methods and fast computational algorithm for building effective
Hamiltonians in molecular physics using perturbative approach. Separations of fast and …

The present paper is devoted to the implementation and validation of a second-order
perturbative approach to anharmonic vibrations, followed by variational treatment of strong …

Different standard VPT2 codes employ Cartesian coordinates for the computation of
rotational and vibrational spectroscopic parameters. However, curvilinear internal …

Herein, we present for the first time a general methodology for obtaining arbitrary-order
nuclear coordinate derivatives of electronic energies derived from quantum chemistry …

Empirical, highly accurate non-relativistic electronic total atomization energies (eTAEs) are
established by combining experimental or computationally converged treatments of the …