Recent developments in single and multireference electronic structure methods and the
approaches suitable to generate ab initio data that may be employed in the construction of …

It is shown both theoretically and numerically that the minimal multireference configuration
interaction (CI) approach [Liu, W.; Hoffmann, MR Theor. Chem. Acc. 2014, 133, 1481] …

Electronic structure calculations of many‐electron systems should in principle treat
relativistic, correlation, and quantum electrodynamics (QED) effects simultaneously to a high …

Crossings between states involve complex electronic structures, making the accurate
characterization of the crossing point difficult. In this study, the analytic derivatives of three …

Complete active space second-order perturbation theory (CASPT2) is useful for accurately
predicting properties of complex electronic structures, but it is well known that it …

The present paper introduces a new multi-reference perturbation approach developed at
second order, based on a Jeziorski-Mokhorst expansion using individual Slater …

In this paper, we investigate the role of electron correlation in predicting the S 1–S 0 and T 1–
S 0 excitation energies and, hence, the singlet–triplet gap (ΔE ST) in a set of cyclazines …

Radical–radical abstractions in hydrocarbon oxidation chemistry are disproportionation
reactions that are generally exothermic with little or no barrier yet are underappreciated and …

The present paper reformulates and improves a previously proposed determinant-based
second-order multi-reference perturbative formalism. Through a rather simple modification of …

This paper presents a rigorous state-specific multi-reference coupled cluster formulation of
the method first proposed by Meller et al.[J. Chem. Phys. 104, 4068 (1996)]. Guess values of …