Abstract SERENITY [J Comput Chem. 2018; 39: 788–798] is an open‐source quantum
chemistry software that provides an extensive development platform focused on quantum …

The use of back-transformed pair natural orbitals in the calculation of excited state energies,
ionization potentials, and electron affinities is investigated within the framework of equation …

Our picture of reactions on electronically excited states has evolved considerably in recent
years, due to advances in our understanding of points of degeneracy between different …

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 …

Computational chemistry provides versatile methods for studying the properties and
functioning of biological systems at different levels of precision and at different time scales …

We present a systematic investigation of the structural relaxation in the excited state of
model retinal chromophores in the gas phase using the complete-active-space self …

The chromophores of rhodopsins (Rh) and light-harvesting (LH) complexes still represent a
major challenge for a quantum chemical description due to their size and complex electronic …

The excited states of the three retinal proteins, bovine rhodopsin (Rh), bacteriorhodopsin
(bR), and sensory rhodopsin II (sRII) were studied using the symmetry-adapted cluster …

Hybrid QM (CASPT2//CASSCF/6− 31G*)/MM (Amber) computations have been used to map
the photoisomerization path of the retinal chromophore in Rhodopsin and explore the …

The excited states of model chromophores of the photoactive yellow protein and of
rhodopsin are studied using ab initio many-body perturbation theory (within the GW …