As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …

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 …

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 …

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

The ability to selectively functionalize ubiquitous C–H bonds streamlines the construction of
complex molecular architectures from easily available precursors. Here we report enzyme …

The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

Correlation consistent basis sets have been optimized for use with explicitly correlated F12
methods. The new sets, denoted cc-pV n ZF 12 (n= D, T, Q)⁠, are similar in size and …

We present the results of Gaussian-based ground-state and excited-state equation-of-
motion coupled-cluster theory with single and double excitations for three-dimensional …

Electronic structure methods based on wave functions, or other many-electron quantities
(Greens function, reduced n-particle density matrices), are the most versatile tools in …