Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

The variational quantum eigensolver (VQE) algorithm combines the ability of quantum
computers to efficiently compute expectation values with a classical optimization routine in …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …

One of the key challenges of quantum-chemical multi-configuration methods is the necessity
to manually select orbitals for the active space. This selection requires both expertise and …

Noncovalent interactions remain poorly understood despite their importance to
supramolecular chemistry, biochemistry, and materials science. They are an ideal target for …

We introduce the atomic valence active space (AVAS), a simple and well-defined automated
technique for constructing active orbital spaces for use in multiconfiguration and …

▪ Abstract The multiconfiguration self-consistent field (MCSCF) method offers the most
general approach to the computation of chemical reactions and multiple electronic states …

Based on the theory of effective Hamiltonians, a variational procedure to calculate singlet—
triplet energy differences in diradical systems is described, which includes all the differential …