TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

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 …

During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …

A comprehensive yet accessible exploration of quantum chemical methods for the
determination of molecular properties of spectroscopic relevance Molecular properties can …

We explore Davidson methods for obtaining excitation energies and other linear response
properties within the recently developed quantum self-consistent linear response (q-sc-LR) …

Based on an asymmetric Lanczos-chain subspace algorithm, damped coupled cluster linear
response functions have been implemented for the hierarchy of coupled cluster (CC) models …

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 …

The extended second order algebraic-diagrammatic construction (ADC (2)-x) scheme for the
polarization operator in combination with core-valence separation (CVS) approximation is …