The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …

Theoretical studies of photochemical processes require a description of the energy surfaces
of excited electronic states, especially near degeneracies, where transitions between states …

Computational studies of ultrafast photoinduced processes give valuable insights into the
photochemical mechanisms of a broad range of compounds. In order to accurately …

Delta self-consistent-field methods are widely used in studies of electronically excited states.
However, the nonaufbau determinants are generally spin-contaminated. Here, we describe …

The decay of cyclopropanone is a typical example of a photodecomposition process.
Ethylene and carbon monoxide are formed following the excitation to the first singlet excited …

A procedure for the calculation of spin–orbit coupling (SOC) at the delta self-consistent field
(ΔSCF) level of theory is presented. Singlet and triplet excited electronic states obtained with …

Subsystem density-functional theory compiles a set of features that allow for efficiently
calculating properties of very large open-shell radical systems such as organic radical …

The direct energy functional minimization method using the orbital transformation (OT)
scheme in the program package CP2K has been employed for Δ self-consistent field (ΔSCF) …

A strategy is presented for variational orbital optimization in time-independent calculations of
excited electronic states. The approach involves minimizing the energy while constraining …

The performance of time-independent, orbital-optimized calculations of excited states is
assessed with respect to charge transfer excitations in organic molecules in comparison to …