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

In this perspective, we review the theory and methodology of the derivation of force fields
(FFs), and their validity, for molecular simulations, from their inception in the second half of …

Using systematic sequences of correlation consistent Gaussian basis sets from double to
sextuple zeta quality, the classical barrier height of the H+ H2 exchange reaction has been …

Highlights•Some, but not all, aspects of force fields have improved over the last 50
years.•Design of a complete biomolecular force field from scratch has not yet been …

The Gaussian functions containing correlation factors of the type exp (-! 3?; j), employed so
far in variational calculations of two-electron atoms and molecules are generalized for …

Force fields (FFs) for molecular simulation have been under development for more than half
a century. As with any predictive model, rigorous testing and comparisons of models …

Explicitly correlated Gaussian functions are applied to extensive variational calculations of
the 1 S ground state of the beryllium atom. The convergence of the energy with respect to …

The ab initio UHF structure determination for the C 60 anion radical shows that small Jahn—
Teller distortions take place to give the D 5d, D 3d, and D 2h symmetric structures. They are …

Progress on high precision calculations for the ground state of atomic lithium is reviewed.
The following properties are considered: upper and lower bounds to the nonrelativistic …

The embedding of a quantum mechanically described subsystem by classical
representations of its surroundings is reviewed. The choices for a distributed monopole …