In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …

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 …

Since the early work of Hylleraas on the helium atom, 1 it has been common knowledge that,
to accurately account for the interaction between the electrons in an atom or a molecule …

The incorporation of nuclear quantum effects and non-Born–Oppenheimer behavior into
quantum chemistry calculations and molecular dynamics simulations is a longstanding …

First-principles computations and experimental measurements of transition energies are
carried out for vibrational overtone lines of the triatomic hydrogen ion H 3+ corresponding to …

H 3+⁠. The underlying Born–Oppenheimer electronic structure computations used
optimized explicitly correlated shifted Gaussian functions. The surfaces include diagonal …

The solution of the first principle equations of quantum mechanics provides an increasingly
accurate and predictive approach for solving problems involving atoms and small …

The assumptions underpinning the adiabatic Born–Oppenheimer (BO) approximation are
broken for molecules interacting with attosecond laser pulses, which generate complicated …

We have performed very accurate quantum mechanical calculations of the five lowest S
states of the beryllium atom. In the nonrelativistic part of the calculations we used the …

The first principles calculation of the spectra of small molecules is making a significant
impact on high‐resolution spectroscopy as well as astrophysics and atmospheric physics …