The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …

Coupled-cluster theories can be used to compute ab initio electronic correlation energies of
real materials with systematically improvable accuracy. However, the widely used coupled …

The simultaneous treatment of static and dynamical correlations in strongly-correlated
electron systems is a critical challenge. In particular, finding a universal scheme for …

The simultaneous treatment of static and dynamic correlations in strongly correlated electron
systems is a critical challenge. In particular, finding a universal scheme for identifying a …

The adsorption of CO on the surface of MgO has long been a model problem in surface
chemistry. Here, we report periodic Gaussian-based calculations for this problem using …

Coupled cluster theory is one of the most popular post-Hartree-Fock methods for ab initio
molecular quantum chemistry. The finite-size error of the correlation energy in periodic …

We describe the implementation details of periodic local coupled-cluster theory with single
and double excitations (CCSD) and perturbative triple excitations [CCSD (T)] using local …

Many-electron correlation methods offer a systematic approach to predicting material
properties with high precision. However, practically attaining accurate ground-state …

Molecular quantum chemistry has seen enormous progress in the last few decades thanks
to the more advanced and sophisticated numerical techniques and computing power …

The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …