One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …

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 …

Theoretical chemistry could be seen as a bridge from the real physics of the physicists to the
real chemistry of the experimental chemists. We hence expect that any measurable property …

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 He + |${\rm H}_2^+$|H2+ → HeH+ + H reaction: Ab initio studies of the potential energy
surface, benchmark time-independent quantum dynamics in an extended energy range and …

Variational calculations employing explicitly correlated Gaussian basis functions have been
performed for the ground state of the boron monohydride molecule (BH) and for the boron …

Theoretical–computational studies together with recent astronomical observations have
shown that under extreme conditions in the interstellar medium (ISM), complexes of noble …

The foundations of the two-component quantum theory of atoms in molecules (TC-QTAIM)
are addressed in this contribution. In this regard, the theory is presented in an axiomatic …

The hydrohelium cation, HeH+, serves as an important benchmark for ab initio calculations
that take into account non-adiabatic, relativistic, and quantum electrodynamic effects. Such …

We demonstrate high accuracy calculations for the HeH+ molecule using analytic formulas
for two-center two-electron integrals with exponential functions. The Born-Oppenheimer …