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 …

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 …

Laser-induced molecular alignment is well understood within the framework of the Born–
Oppenheimer (BO) approximation. Without the BO approximation, however, the concept of …

We report high accuracy calculations of the ground and excited doublet S and P states of
lithium atom. Overall, 24 states corresponding to dominant electronic configurations 1 s 2 ns …

Variational calculations have been carried out for the ground states of several members of
the beryllium isoelectronic series using a standard Hylleraas approach involving Slater-type …

Variational calculations of ground and excited bound states on atomic and molecular
systems performed with basis functions that explicitly depend on the interparticle distances …

We present very accurate quantum mechanical calculations of the three lowest S-states [1 s
2 2 s 2 (S 1 0)⁠, 1 s 2 2 p 2 (S 1 0)⁠, and 1 s 2 2 s 3 s (S 1 0)] of the two stable isotopes of …

Very accurate variational nonrelativistic calculations are performed for the five lowest
Rydberg 2 D states (1 s 2 nd 1, n= 3,…, 7) of the lithium atom (Li 7). The finite-nuclear-mass …

Benchmark variational calculations of the four lowest 2 P and 2 S states of the boron atom
(including the ground state) have been performed. The wave functions of the states have …