The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

Fragment-based quantum chemistry methods are a promising route towards massively
parallel electronic structure calculations in large systems. Unfortunately, the literature on this …

The manipulation of the rank-four tensor of double excitation amplitudes represents a
challenge to the efficient implementation of many electronic structure methods. We present a …

We introduce an implementation of the truncated many-body expansion, MBE (n), in which
the n-body corrections are screened using the effective fragment potential force field, and …

We report the first optimum geometries and harmonic vibrational frequencies for the ring
pentamer and several water hexamer (prism, cage, cyclic and two book) at the coupled …

We revisit the many-body expansion (MBE) for water–water interactions by examining the
effects of the basis set, including those resulting from the basis set superposition error …

The CCSD (T) method is known as the gold-standard in quantum chemistry and has been
the method of choice in quantum chemistry for over 20 years to obtain accurate bond …

No direct method for estimating the individual O–H··· O hydrogen bond (H-bond) energies in
water clusters (W n) exists in the literature. In this work, we propose such a direct method …