This review sets out to understand the reactivity of diradicals and how that may differ from
monoradicals. In the first part of the review, we delineate the electronic structure of a …

Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

Predicting the electronic structure and properties of molecular systems that display strong
electron correlation effects continues to remain a fundamental theoretical challenge. This …

The recently developed new approach to the many-electron correlation problem in atoms
and molecules, termed the method of moments of coupled-cluster (CC) equations (MMCC) …

Simple closed-form expressions are derived for the “same vacuum” renormalization terms
that arise in state-specific multireference coupled cluster (MRCC) theories. Explicit …

We reexamine ΔCCSD, a state-specific coupled-cluster (CC) with single and double
excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau …

We have formulated and implemented an internally contracted multireference coupled
cluster (ic-MRCC) approach aimed at solving two of the problems encountered in methods …

Applications of the similarity renormalization group (SRG) approach [F. Wegner, Ann. Phys.
506, 77 (1994) and SD Głazek and KG Wilson, Phys. Rev. D 49, 4214 (1994)] to the …

We report a general implementation of alternative formulations of single-reference coupled
cluster theory (extended, unitary, and variational) with arbitrary-order truncation of the cluster …