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 …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

In the past two decades, the combined density functional theory and multireference
configuration interaction (DFT/MRCI) method has developed from a powerful approach 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 …

With the objective of analyzing which kind of reference data is appropriate for benchmarking
quantum chemical approaches for transition metal compounds, we present the following,(a) …

Reliable quantum chemical methods for the description of molecules with dense-lying
frontier orbitals are needed in the context of many chemical compounds and reactions. Here …

The Dalton Project provides a uniform platform access to the underlying full-fledged
quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for …

We analyze potentials and limits of the Time-Dependent Density Functional Theory (TD-
DFT) approach for the determination of excited-state geometries of organic molecules in gas …

In this review we outline the theory and recent progress of the restricted active space
configuration interaction (RASCI) methodology within the hole and particle approximation …