Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

A theoretical model chemistry designed to achieve high accuracy for enthalpies of formation
of atoms and small molecules is described. This approach is entirely independent of …

Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have
been popular in the 1970s and 1980s and have yielded excellent results for small …

Coupled-cluster CC and configuration interaction CI theories provide an accurate
description of the electron correlation of atomic and molecular ground states. The cluster …

We are proposing a new computational thermochemistry protocol denoted W3 theory, as a
successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys …

We have developed a symbolic manipulation program and program generator (tensor
contraction engine or TCE) that abstracts and automates the time-consuming, error-prone …

The possibilities for the approximate treatment of higher excitations in coupled-cluster (CC)
theory are discussed. Potential routes for the generalization of corresponding …

Using string-based algorithms excitation energies and analytic first derivatives for excited
states have been implemented for general coupled-cluster CC models within CC linear …

In the last two decades, quantum chemical calculations of nuclear magnetic resonance NMR
chemical shifts have gained great popularity for recent reviews, see Refs. 1–10. They have …