The charge-transfer energy of a van der Waals complex is an ill-defined part of the induction
(polarization) energy, and vanishes in the limit of a complete basis. However in the case of a …

In Symmetry-Adapted Perturbation Theory the charge-transfer energy is normally absorbed
into the induction energy, but it can be treated separately. There are two contributions: the …

A new method of deriving explicit formulas for the calculation of second‐order exchange
contributions (induction as well as dispersion) within the framework of symmetry‐adapted …

Basis set superposition effects which are not removed by the counterpoise correction are
shown to modify the electric properties of interacting subsystems and influence indirectly the …

A scheme to test the validity of the function counterpoise correction method for the basisset
superposition error has been designed and presented with ab initio calculations of the Ne …

A procedure is given to derive an explicit charge‐transfer contribution from the Murrell–
Randic–Williams formula, and to implement it in the framework of an additive procedure for …

We present a new energy decomposition scheme, which decomposes interaction energies
into electrostatic, polarization, and charge transfer contributions. The method is founded on …

An additive procedure is derived for the computation of intermolecular interactions, in which
an explicit expression for the charge‐transfer energy contribution ECT is implemented. In the …

(Throughout this Letter, unless otherwise noted, we will follow the convention that integrals
are over all space.) Minimizing Eq.(3) subject to Eq.(4), however, poses some irritating …

As the experimental andtheoretical investigations of the structure and energetics of isolated
molecules are entering a mature stage of development, the interactions between molecules …