The variational method complemented with the use of explicitly correlated Gaussian basis
functions is one of the most powerful approaches currently used for calculating the …

An accurate description of the complicated shape of the potential energy surface (PES) and
that of the highly excited vibration states is of crucial importance for various unsolved issues …

For centuries, it has been known that vibrational and rotational degrees of freedom are in
general not separable. Nevertheless, surprisingly little is known about the best strategies for …

Describing the dynamics of nuclei in molecules requires a potential energy surface, which is
traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we …

We report global calculations of rovibrational spectra and dipole transition intensities of
methane using our recent ab initio dipole moment and potential surfaces [Nikitin et al …

In what has been described as the fourth age of quantum chemistry, variational nuclear
motion programs are now routinely being used to obtain the vibration-rotation levels and …

New MiZo line lists are presented for the D2H+ and D isotopologues of H. These line lists
plus the existing H MiZATeP and the ST H2D+ line lists are updated using empirical energy …

Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated
to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative …

Accurate variational high-resolution spectra calculations in the range 0-8000 cm− 1 are
reported for the first time for the monodeutered methane (12 CH 3 D). Global calculations …

H is a ubiquitous and important astronomical species whose spectrum has been observed in
the interstellar medium, planets and tentatively in the remnants of supernova SN1897a. Its …