Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

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

Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

The algebraic diagrammatic construction (ADC) scheme for the polarization propagator
provides a series of ab initio methods for the calculation of excited states based on …

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional
Theory (MC-PDFT), which combines multiconfigurational wave functions with a …

The 0–0 energies of 80 medium and large molecules have been computed with a large
panel of theoretical formalisms. We have used an approach computationally tractable for …

Excited states exhibiting double-excitation character are notoriously difficult to model using
conventional single-reference methods, such as adiabatic time-dependent density functional …

The excited states of a diverse set of molecules are examined using a collection of newly
implemented analysis methods. These examples expose the particular power of three of …