Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …

We introduce a unitary coupled-cluster (UCC) ansatz termed k-UpCCGSD that is based on a
family of sparse generalized doubles operators, which provides an affordable and …

Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …

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 …

Development of exponentially scaling methods has seen great progress in tackling larger
systems than previously thought possible. One such technique, full configuration interaction …

We have developed a new quantum Monte Carlo method for the simulation of correlated
many-electron systems in full configuration-interaction (Slater determinant) spaces. The new …

Highly correlated configuration interaction (CI) wavefunctions going beyond the simple
singles and doubles (CISD) model space can provide very reliable potential energy …

An alternative derivation of many-body perturbation theory (MBPT) has been given, where a
coupled cluster parametrization is used for the wave function and the method of …

Completely renormalized (CR) coupled-cluster (CC) approaches, such as CR-CCSD (T), in
which one corrects the standard CC singles and doubles (CCSD) energy for the effects of …