Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …

Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …

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

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a
wide variety of interesting problems in quantum chemistry. Here, we examine the density …

An effective time-dependent (TD) approach to compute vibrationally resolved optical spectra
from first principles is presented for the computation of one-photon electronic spectra …

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

Recent advances in selected configuration interaction methods have made them competitive
with the most accurate techniques available and, hence, creating an increasingly powerful …

The electronically excited states of methylene (CH2), ethylene (C2H4), butadiene (C4H6),
hexatriene (C6H8), and ozone (O3) have long proven challenging due to their complex …

We identify and rectify a crucial source of bias in the initiator full configuration interaction
quantum Monte Carlo algorithm. Noninitiator determinants (ie, determinants whose …